(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxy-3-fluorophenyl]-N-[4-[(S)-[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(R)-(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

C72H82F2N6O10S2 — CID 142370053

IUPAC(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxy-3-fluorophenyl]-N-[4-[(S)-[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(R)-(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(OCC)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/C72H82F2N6O10S2/c1-7-11-37-85-39-41-89-61-26-16-53(17-27-61)57-43-56(72(88-10-4)65(73)45-57)21-35-70(82)78-60-24-32-64(33-25-60)92(84)48-68-52(6)76-50-80(68)36-14-12-13-15-38-86-40-42-90-62-28-18-54(19-29-62)58-44-55(71(87-9-3)66(74)46-58)20-34-69(81)77-59-22-30-63(31-23-59)91(83)47-67-51(5)75-49-79(67)8-2/h16-35,43-46,49-50H,7-15,36-42,47-48H2,1-6H3,(H,77,81)(H,78,82)/b34-20+,35-21+/t91-,92+/m1/s1
InChIKeyJIWGKHARMMGDHF-HVKQQZGSSA-N
MW1293.61 g/mol
LogP14.90
Rot. Bonds37

About (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxy-3-fluorophenyl]-N-[4-[(S)-[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(R)-(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]-2-ethoxy-3-fluorophenyl]-N-[4-[(S)-[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(R)-(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 142370053) has the molecular formula C72H82F2N6O10S2 and a molecular weight of 1293.61 g/mol. Its IUPAC name is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxy-3-fluorophenyl]-N-[4-[(S)-[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(R)-(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]-2-ethoxy-3-fluorophenyl]-N-[4-[(S)-[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(R)-(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 CID142370053
Molecular FormulaC72H82F2N6O10S2
Molecular Weight1293.61 g/mol
Exact Mass1292.55
IUPAC Name(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxy-3-fluorophenyl]-N-[4-[(S)-[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(R)-(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(OCC)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/C72H82F2N6O10S2/c1-7-11-37-85-39-41-89-61-26-16-53(17-27-61)57-43-56(72(88-10-4)65(73)45-57)21-35-70(82)78-60-24-32-64(33-25-60)92(84)48-68-52(6)76-50-80(68)36-14-12-13-15-38-86-40-42-90-62-28-18-54(19-29-62)58-44-55(71(87-9-3)66(74)46-58)20-34-69(81)77-59-22-30-63(31-23-59)91(83)47-67-51(5)75-49-79(67)8-2/h16-35,43-46,49-50H,7-15,36-42,47-48H2,1-6H3,(H,77,81)(H,78,82)/b34-20+,35-21+/t91-,92+/m1/s1
InChIKeyJIWGKHARMMGDHF-HVKQQZGSSA-N
XLogP14.90
TPSA183.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds37
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001293.61
LogP ≤ 514.90
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]-2-ethoxy-3-fluorophenyl]-N-[4-[(S)-[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(R)-(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

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Related Compounds

Cenicriviroc
CID 11285792
Cenicriviroc mesylate
CID 11285791
7-[4-(2-butoxyethoxy)phenyl]-1-isobutyl-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
CID 3013575
(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
CID 9810893
(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-[(1-methylpyrazol-4-yl)methyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
CID 11513274
(6E)-9-[4-(2-butoxyethoxy)phenyl]-1-isobutyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide
CID 11700429
(7E)-10-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4,5,6-tetrahydro-2H-1-benzazecine-7-carboxamide
CID 11520480
(7E)-10-[4-(2-butoxyethoxy)phenyl]-1-isobutyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4,5,6-tetrahydro-2H-1-benzazecine-7-carboxamide
CID 11520510
(6E)-9-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-2,3,4,5-tetrahydro-1-benzazonine-6-carboxamide
CID 11527691
8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
CID 68533031
8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
CID 124586104
7-[4-(2-butoxyethoxy)phenyl]-1-isobutyl-N-[4-[(1-methylimidazol-2-yl)methylsulfinyl]phenyl]-2,3-dihydro-1-benzazepine-4-carboxamide
CID 3013563

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxy-3-fluorophenyl]-N-[4-[(S)-[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(R)-(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]-2-ethoxy-3-fluorophenyl]-N-[4-[(S)-[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(R)-(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 142370053) is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxy-3-fluorophenyl]-N-[4-[(S)-[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(R)-(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]-2-ethoxy-3-fluorophenyl]-N-[4-[(S)-[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(R)-(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]-2-ethoxy-3-fluorophenyl]-N-[4-[(S)-[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(R)-(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(OCC)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]-2-ethoxy-3-fluorophenyl]-N-[4-[(S)-[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(R)-(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 JIWGKHARMMGDHF-HVKQQZGSSA-N. The full InChI is InChI=1S/C72H82F2N6O10S2/c1-7-11-37-85-39-41-89-61-26-16-53(17-27-61)57-43-56(72(88-10-4)65(73)45-57)21-35-70(82)78-60-24-32-64(33-25-60)92(84)48-68-52(6)76-50-80(68)36-14-12-13-15-38-86-40-42-90-62-28-18-54(19-29-62)58-44-55(71(87-9-3)66(74)46-58)20-34-69(81)77-59-22-30-63(31-23-59)91(83)47-67-51(5)75-49-79(67)8-2/h16-35,43-46,49-50H,7-15,36-42,47-48H2,1-6H3,(H,77,81)(H,78,82)/b34-20+,35-21+/t91-,92+/m1/s1.
What are the key properties of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxy-3-fluorophenyl]-N-[4-[(S)-[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(R)-(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]-2-ethoxy-3-fluorophenyl]-N-[4-[(S)-[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(R)-(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 1293.61 g/mol, XLogP of 14.90, 37 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]-2-ethoxy-3-fluorophenyl]-N-[4-[(S)-[3-[6-[2-[4-[4-ethoxy-3-[(E)-3-[4-[(R)-(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 142370053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).