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

C70H78F2N6O10S2 — CID 142370069

IUPAC(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-N-[4-[(S)-[3-[6-[2-[4-[3-[(E)-3-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-4-methoxyphenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide
SMILESCCCCOCCOc1ccc(-c2cc(F)c(OC)c(/C=C/C(=O)Nc3ccc([S@@](=O)Cc4c(C)ncn4CCCCCCOCCOc4ccc(-c5cc(F)c(OC)c(/C=C/C(=O)Nc6ccc([S@](=O)Cc7c(C)ncn7CC)cc6)c5)cc4)cc3)c2)cc1
InChIInChI=1S/C70H78F2N6O10S2/c1-7-9-35-85-37-39-87-59-24-14-51(15-25-59)55-41-54(70(84-6)63(71)43-55)19-33-68(80)76-58-22-30-62(31-23-58)90(82)46-66-50(4)74-48-78(66)34-12-10-11-13-36-86-38-40-88-60-26-16-52(17-27-60)56-42-53(69(83-5)64(72)44-56)18-32-67(79)75-57-20-28-61(29-21-57)89(81)45-65-49(3)73-47-77(65)8-2/h14-33,41-44,47-48H,7-13,34-40,45-46H2,1-6H3,(H,75,79)(H,76,80)/b32-18+,33-19+/t89-,90+/m1/s1
InChIKeyVDQFJMLPJZCRGT-OPJSPTTNSA-N
MW1265.56 g/mol
LogP14.12
Rot. Bonds35

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

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-N-[4-[(S)-[3-[6-[2-[4-[3-[(E)-3-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-4-methoxyphenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide (PubChem CID 142370069) has the molecular formula C70H78F2N6O10S2 and a molecular weight of 1265.56 g/mol. Its IUPAC name is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-N-[4-[(S)-[3-[6-[2-[4-[3-[(E)-3-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-4-methoxyphenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-N-[4-[(S)-[3-[6-[2-[4-[3-[(E)-3-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-4-methoxyphenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide
PubChem CID142370069
Molecular FormulaC70H78F2N6O10S2
Molecular Weight1265.56 g/mol
Exact Mass1264.52
IUPAC Name(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-N-[4-[(S)-[3-[6-[2-[4-[3-[(E)-3-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-4-methoxyphenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide
SMILESCCCCOCCOc1ccc(-c2cc(F)c(OC)c(/C=C/C(=O)Nc3ccc([S@@](=O)Cc4c(C)ncn4CCCCCCOCCOc4ccc(-c5cc(F)c(OC)c(/C=C/C(=O)Nc6ccc([S@](=O)Cc7c(C)ncn7CC)cc6)c5)cc4)cc3)c2)cc1
InChIInChI=1S/C70H78F2N6O10S2/c1-7-9-35-85-37-39-87-59-24-14-51(15-25-59)55-41-54(70(84-6)63(71)43-55)19-33-68(80)76-58-22-30-62(31-23-58)90(82)46-66-50(4)74-48-78(66)34-12-10-11-13-36-86-38-40-88-60-26-16-52(17-27-60)56-42-53(69(83-5)64(72)44-56)18-32-67(79)75-57-20-28-61(29-21-57)89(81)45-65-49(3)73-47-77(65)8-2/h14-33,41-44,47-48H,7-13,34-40,45-46H2,1-6H3,(H,75,79)(H,76,80)/b32-18+,33-19+/t89-,90+/m1/s1
InChIKeyVDQFJMLPJZCRGT-OPJSPTTNSA-N
XLogP14.12
TPSA183.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds35
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001265.56
LogP ≤ 514.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

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]-3-fluoro-2-methoxyphenyl]-N-[4-[(S)-[3-[6-[2-[4-[3-[(E)-3-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-4-methoxyphenyl]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]-3-fluoro-2-methoxyphenyl]-N-[4-[(S)-[3-[6-[2-[4-[3-[(E)-3-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-4-methoxyphenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-N-[4-[(S)-[3-[6-[2-[4-[3-[(E)-3-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-4-methoxyphenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide (CID 142370069) is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-N-[4-[(S)-[3-[6-[2-[4-[3-[(E)-3-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-4-methoxyphenyl]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]-3-fluoro-2-methoxyphenyl]-N-[4-[(S)-[3-[6-[2-[4-[3-[(E)-3-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-4-methoxyphenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-N-[4-[(S)-[3-[6-[2-[4-[3-[(E)-3-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-4-methoxyphenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide is CCCCOCCOc1ccc(-c2cc(F)c(OC)c(/C=C/C(=O)Nc3ccc([S@@](=O)Cc4c(C)ncn4CCCCCCOCCOc4ccc(-c5cc(F)c(OC)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]-3-fluoro-2-methoxyphenyl]-N-[4-[(S)-[3-[6-[2-[4-[3-[(E)-3-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-4-methoxyphenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide?
The InChIKey is VDQFJMLPJZCRGT-OPJSPTTNSA-N. The full InChI is InChI=1S/C70H78F2N6O10S2/c1-7-9-35-85-37-39-87-59-24-14-51(15-25-59)55-41-54(70(84-6)63(71)43-55)19-33-68(80)76-58-22-30-62(31-23-58)90(82)46-66-50(4)74-48-78(66)34-12-10-11-13-36-86-38-40-88-60-26-16-52(17-27-60)56-42-53(69(83-5)64(72)44-56)18-32-67(79)75-57-20-28-61(29-21-57)89(81)45-65-49(3)73-47-77(65)8-2/h14-33,41-44,47-48H,7-13,34-40,45-46H2,1-6H3,(H,75,79)(H,76,80)/b32-18+,33-19+/t89-,90+/m1/s1.
What are the key properties of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-N-[4-[(S)-[3-[6-[2-[4-[3-[(E)-3-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-4-methoxyphenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide?
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-N-[4-[(S)-[3-[6-[2-[4-[3-[(E)-3-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-4-methoxyphenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide has a molecular weight of 1265.56 g/mol, XLogP of 14.12, 35 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-N-[4-[(S)-[3-[6-[2-[4-[3-[(E)-3-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluoro-4-methoxyphenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 142370069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).