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

C71H80F2N6O10S2 — CID 142369998

IUPAC(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-N-[4-[[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluorophenyl]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(OCC)c(/C=C/C(=O)Nc6ccc(S(=O)Cc7c(C)ncn7CC)cc6)c5)cc4)cc3)c2)cc1
InChIInChI=1S/C71H80F2N6O10S2/c1-7-10-36-85-38-40-88-60-25-15-52(16-26-60)56-42-54(70(84-6)64(72)44-56)19-33-68(80)76-58-23-31-63(32-24-58)91(83)47-67-51(5)75-49-79(67)35-13-11-12-14-37-86-39-41-89-61-27-17-53(18-28-61)57-43-55(71(87-9-3)65(73)45-57)20-34-69(81)77-59-21-29-62(30-22-59)90(82)46-66-50(4)74-48-78(66)8-2/h15-34,42-45,48-49H,7-14,35-41,46-47H2,1-6H3,(H,76,80)(H,77,81)/b33-19+,34-20+
InChIKeyFUZKBVIWOSKPCF-ZXHXELASSA-N
MW1279.58 g/mol
LogP14.51
Rot. Bonds36

About (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-N-[4-[[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluorophenyl]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-[[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide (PubChem CID 142369998) has the molecular formula C71H80F2N6O10S2 and a molecular weight of 1279.58 g/mol. Its IUPAC name is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-N-[4-[[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluorophenyl]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-[[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide
PubChem CID142369998
Molecular FormulaC71H80F2N6O10S2
Molecular Weight1279.58 g/mol
Exact Mass1278.53
IUPAC Name(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-N-[4-[[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluorophenyl]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(OCC)c(/C=C/C(=O)Nc6ccc(S(=O)Cc7c(C)ncn7CC)cc6)c5)cc4)cc3)c2)cc1
InChIInChI=1S/C71H80F2N6O10S2/c1-7-10-36-85-38-40-88-60-25-15-52(16-26-60)56-42-54(70(84-6)64(72)44-56)19-33-68(80)76-58-23-31-63(32-24-58)91(83)47-67-51(5)75-49-79(67)35-13-11-12-14-37-86-39-41-89-61-27-17-53(18-28-61)57-43-55(71(87-9-3)65(73)45-57)20-34-69(81)77-59-21-29-62(30-22-59)90(82)46-66-50(4)74-48-78(66)8-2/h15-34,42-45,48-49H,7-14,35-41,46-47H2,1-6H3,(H,76,80)(H,77,81)/b33-19+,34-20+
InChIKeyFUZKBVIWOSKPCF-ZXHXELASSA-N
XLogP14.51
TPSA183.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001279.58
LogP ≤ 514.51
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-[[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-N-[4-[[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluorophenyl]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-[[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide (CID 142369998) is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-N-[4-[[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-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]-3-fluoro-2-methoxyphenyl]-N-[4-[[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluorophenyl]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-[[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluorophenyl]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(OCC)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-[[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide?
The InChIKey is FUZKBVIWOSKPCF-ZXHXELASSA-N. The full InChI is InChI=1S/C71H80F2N6O10S2/c1-7-10-36-85-38-40-88-60-25-15-52(16-26-60)56-42-54(70(84-6)64(72)44-56)19-33-68(80)76-58-23-31-63(32-24-58)91(83)47-67-51(5)75-49-79(67)35-13-11-12-14-37-86-39-41-89-61-27-17-53(18-28-61)57-43-55(71(87-9-3)65(73)45-57)20-34-69(81)77-59-21-29-62(30-22-59)90(82)46-66-50(4)74-48-78(66)8-2/h15-34,42-45,48-49H,7-14,35-41,46-47H2,1-6H3,(H,76,80)(H,77,81)/b33-19+,34-20+.
What are the key properties of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-3-fluoro-2-methoxyphenyl]-N-[4-[[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluorophenyl]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-[[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide has a molecular weight of 1279.58 g/mol, XLogP of 14.51, 36 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-[[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]-5-fluorophenyl]phenoxy]ethoxy]hexyl]-5-methylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 142369998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).