(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-[(R)-[3-[6-[2-[4-[3-[(E)-3-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide

C68H74F2N6O8S2 — CID 142369930

IUPAC(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-[(R)-[3-[6-[2-[4-[3-[(E)-3-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide
SMILESCCCCOCCOc1ccc(-c2ccc(F)c(/C=C/C(=O)Nc3ccc([S@](=O)Cc4c(C)ncn4CCCCCCOCCOc4ccc(-c5ccc(F)c(/C=C/C(=O)Nc6ccc([S@@](=O)Cc7c(C)ncn7CC)cc6)c5)cc4)cc3)c2)cc1
InChIInChI=1S/C68H74F2N6O8S2/c1-5-7-37-81-39-41-83-59-24-12-51(13-25-59)53-16-32-63(69)56(43-53)19-35-68(78)74-58-22-30-62(31-23-58)86(80)46-66-50(4)72-48-76(66)36-10-8-9-11-38-82-40-42-84-60-26-14-52(15-27-60)54-17-33-64(70)55(44-54)18-34-67(77)73-57-20-28-61(29-21-57)85(79)45-65-49(3)71-47-75(65)6-2/h12-35,43-44,47-48H,5-11,36-42,45-46H2,1-4H3,(H,73,77)(H,74,78)/b34-18+,35-19+/t85-,86+/m0/s1
InChIKeyKOWOSVJJKVAZIC-OLPLYKGNSA-N
MW1205.50 g/mol
LogP14.10
Rot. Bonds33

About (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-[(R)-[3-[6-[2-[4-[3-[(E)-3-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-[(R)-[3-[6-[2-[4-[3-[(E)-3-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide (PubChem CID 142369930) has the molecular formula C68H74F2N6O8S2 and a molecular weight of 1205.50 g/mol. Its IUPAC name is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-[(R)-[3-[6-[2-[4-[3-[(E)-3-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-[(R)-[3-[6-[2-[4-[3-[(E)-3-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide
PubChem CID142369930
Molecular FormulaC68H74F2N6O8S2
Molecular Weight1205.50 g/mol
Exact Mass1204.50
IUPAC Name(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-[(R)-[3-[6-[2-[4-[3-[(E)-3-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide
SMILESCCCCOCCOc1ccc(-c2ccc(F)c(/C=C/C(=O)Nc3ccc([S@](=O)Cc4c(C)ncn4CCCCCCOCCOc4ccc(-c5ccc(F)c(/C=C/C(=O)Nc6ccc([S@@](=O)Cc7c(C)ncn7CC)cc6)c5)cc4)cc3)c2)cc1
InChIInChI=1S/C68H74F2N6O8S2/c1-5-7-37-81-39-41-83-59-24-12-51(13-25-59)53-16-32-63(69)56(43-53)19-35-68(78)74-58-22-30-62(31-23-58)86(80)46-66-50(4)72-48-76(66)36-10-8-9-11-38-82-40-42-84-60-26-14-52(15-27-60)54-17-33-64(70)55(44-54)18-34-67(77)73-57-20-28-61(29-21-57)85(79)45-65-49(3)71-47-75(65)6-2/h12-35,43-44,47-48H,5-11,36-42,45-46H2,1-4H3,(H,73,77)(H,74,78)/b34-18+,35-19+/t85-,86+/m0/s1
InChIKeyKOWOSVJJKVAZIC-OLPLYKGNSA-N
XLogP14.10
TPSA164.90 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds33
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001205.50
LogP ≤ 514.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-[(R)-[3-[6-[2-[4-[3-[(E)-3-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-[(R)-[3-[6-[2-[4-[3-[(E)-3-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-[(R)-[3-[6-[2-[4-[3-[(E)-3-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide (CID 142369930) is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-[(R)-[3-[6-[2-[4-[3-[(E)-3-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-[(R)-[3-[6-[2-[4-[3-[(E)-3-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-[(R)-[3-[6-[2-[4-[3-[(E)-3-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide is CCCCOCCOc1ccc(-c2ccc(F)c(/C=C/C(=O)Nc3ccc([S@](=O)Cc4c(C)ncn4CCCCCCOCCOc4ccc(-c5ccc(F)c(/C=C/C(=O)Nc6ccc([S@@](=O)Cc7c(C)ncn7CC)cc6)c5)cc4)cc3)c2)cc1.
What is the InChIKey of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-[(R)-[3-[6-[2-[4-[3-[(E)-3-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide?
The InChIKey is KOWOSVJJKVAZIC-OLPLYKGNSA-N. The full InChI is InChI=1S/C68H74F2N6O8S2/c1-5-7-37-81-39-41-83-59-24-12-51(13-25-59)53-16-32-63(69)56(43-53)19-35-68(78)74-58-22-30-62(31-23-58)86(80)46-66-50(4)72-48-76(66)36-10-8-9-11-38-82-40-42-84-60-26-14-52(15-27-60)54-17-33-64(70)55(44-54)18-34-67(77)73-57-20-28-61(29-21-57)85(79)45-65-49(3)71-47-75(65)6-2/h12-35,43-44,47-48H,5-11,36-42,45-46H2,1-4H3,(H,73,77)(H,74,78)/b34-18+,35-19+/t85-,86+/m0/s1.
What are the key properties of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-[(R)-[3-[6-[2-[4-[3-[(E)-3-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide?
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-[(R)-[3-[6-[2-[4-[3-[(E)-3-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide has a molecular weight of 1205.50 g/mol, XLogP of 14.10, 33 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-fluorophenyl]-N-[4-[(R)-[3-[6-[2-[4-[3-[(E)-3-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-4-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 142369930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).