(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one

C150H172F4N8O18S4 — CID 161091375

IUPAC(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
SMILESCCCCOCCOc1ccc(-c2ccc(C3CCCC3)c(/C=C/C(=O)Cc3ccc([S@@](=O)Cc4c(C)ncn4CC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(C3CCCC3)c(/C=C/C(=O)Cc3ccc([S@](=O)Cc4c(C)ncn4CC)cc3)c2)cc1.CCCOCCOc1ccc(-c2ccc(OC(F)F)c(/C=C/C(=O)Cc3ccc([S@@](=O)Cc4c(C)ncn4CC)cc3)c2)cc1.CCCOCCOc1ccc(-c2ccc(OC(F)F)c(/C=C/C(=O)Cc3ccc([S@](=O)Cc4c(C)ncn4CC)cc3)c2)cc1
InChIInChI=1S/2C40H48N2O4S.2C35H38F2N2O5S/c2*1-4-6-23-45-24-25-46-37-18-14-32(15-19-37)34-16-22-39(33-9-7-8-10-33)35(27-34)13-17-36(43)26-31-11-20-38(21-12-31)47(44)28-40-30(3)41-29-42(40)5-2;2*1-4-18-42-19-20-43-31-13-9-27(10-14-31)28-11-17-34(44-35(36)37)29(22-28)8-12-30(40)21-26-6-15-32(16-7-26)45(41)23-33-25(3)38-24-39(33)5-2/h2*11-22,27,29,33H,4-10,23-26,28H2,1-3H3;2*6-17,22,24,35H,4-5,18-21,23H2,1-3H3/b2*17-13+;2*12-8+/t2*47-;2*45-/m1010/s1
InChIKeyUHFKXECHZBXATI-DIBLTYHCSA-N
MW2579.32 g/mol
LogP32.56
Rot. Bonds68

About (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one

(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (PubChem CID 161091375) has the molecular formula C150H172F4N8O18S4 and a molecular weight of 2579.32 g/mol. Its IUPAC name is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
PubChem CID161091375
Molecular FormulaC150H172F4N8O18S4
Molecular Weight2579.32 g/mol
Exact Mass2577.16
IUPAC Name(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
SMILESCCCCOCCOc1ccc(-c2ccc(C3CCCC3)c(/C=C/C(=O)Cc3ccc([S@@](=O)Cc4c(C)ncn4CC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(C3CCCC3)c(/C=C/C(=O)Cc3ccc([S@](=O)Cc4c(C)ncn4CC)cc3)c2)cc1.CCCOCCOc1ccc(-c2ccc(OC(F)F)c(/C=C/C(=O)Cc3ccc([S@@](=O)Cc4c(C)ncn4CC)cc3)c2)cc1.CCCOCCOc1ccc(-c2ccc(OC(F)F)c(/C=C/C(=O)Cc3ccc([S@](=O)Cc4c(C)ncn4CC)cc3)c2)cc1
InChIInChI=1S/2C40H48N2O4S.2C35H38F2N2O5S/c2*1-4-6-23-45-24-25-46-37-18-14-32(15-19-37)34-16-22-39(33-9-7-8-10-33)35(27-34)13-17-36(43)26-31-11-20-38(21-12-31)47(44)28-40-30(3)41-29-42(40)5-2;2*1-4-18-42-19-20-43-31-13-9-27(10-14-31)28-11-17-34(44-35(36)37)29(22-28)8-12-30(40)21-26-6-15-32(16-7-26)45(41)23-33-25(3)38-24-39(33)5-2/h2*11-22,27,29,33H,4-10,23-26,28H2,1-3H3;2*6-17,22,24,35H,4-5,18-21,23H2,1-3H3/b2*17-13+;2*12-8+/t2*47-;2*45-/m1010/s1
InChIKeyUHFKXECHZBXATI-DIBLTYHCSA-N
XLogP32.56
TPSA300.14 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds68
Heavy Atoms184
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002579.32
LogP ≤ 532.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?
The IUPAC name of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one (CID 161091375) is (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one.
What is the SMILES notation for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?
The canonical SMILES for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is CCCCOCCOc1ccc(-c2ccc(C3CCCC3)c(/C=C/C(=O)Cc3ccc([S@@](=O)Cc4c(C)ncn4CC)cc3)c2)cc1.CCCCOCCOc1ccc(-c2ccc(C3CCCC3)c(/C=C/C(=O)Cc3ccc([S@](=O)Cc4c(C)ncn4CC)cc3)c2)cc1.CCCOCCOc1ccc(-c2ccc(OC(F)F)c(/C=C/C(=O)Cc3ccc([S@@](=O)Cc4c(C)ncn4CC)cc3)c2)cc1.CCCOCCOc1ccc(-c2ccc(OC(F)F)c(/C=C/C(=O)Cc3ccc([S@](=O)Cc4c(C)ncn4CC)cc3)c2)cc1.
What is the InChIKey of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?
The InChIKey is UHFKXECHZBXATI-DIBLTYHCSA-N. The full InChI is InChI=1S/2C40H48N2O4S.2C35H38F2N2O5S/c2*1-4-6-23-45-24-25-46-37-18-14-32(15-19-37)34-16-22-39(33-9-7-8-10-33)35(27-34)13-17-36(43)26-31-11-20-38(21-12-31)47(44)28-40-30(3)41-29-42(40)5-2;2*1-4-18-42-19-20-43-31-13-9-27(10-14-31)28-11-17-34(44-35(36)37)29(22-28)8-12-30(40)21-26-6-15-32(16-7-26)45(41)23-33-25(3)38-24-39(33)5-2/h2*11-22,27,29,33H,4-10,23-26,28H2,1-3H3;2*6-17,22,24,35H,4-5,18-21,23H2,1-3H3/b2*17-13+;2*12-8+/t2*47-;2*45-/m1010/s1.
What are the key properties of (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one?
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one has a molecular weight of 2579.32 g/mol, XLogP of 32.56, 68 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-cyclopentylphenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[2-(difluoromethoxy)-5-[4-(2-propoxyethoxy)phenyl]phenyl]-1-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 161091375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).