(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-N-[4-[[2-[4-[2-[4-[4-methoxy-3-[(E)-3-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]phenyl]phenoxy]ethoxy]butyl]-5-methyl-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide

C72H84N6O10S2 — CID 166924636

IUPAC(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-N-[4-[[2-[4-[2-[4-[4-methoxy-3-[(E)-3-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]phenyl]phenoxy]ethoxy]butyl]-5-methyl-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide
SMILESCCCCOCCOc1ccc(-c2ccc(OC)c(/C=C/C(=O)Nc3ccc(S(=O)Cc4c(C)nc(CCCCOCCOc5ccc(-c6ccc(OC)c(/C=C/C(=O)Nc7ccc([S@@](=O)Cc8c(C)ncn8CCC)cc7)c6)cc5)n4CCC)cc3)c2)cc1
InChIInChI=1S/C72H84N6O10S2/c1-8-11-41-85-43-45-87-62-27-15-54(16-28-62)56-19-35-69(84-7)59(47-56)22-38-72(80)76-61-25-33-65(34-26-61)90(82)50-67-53(5)74-70(78(67)40-10-3)14-12-13-42-86-44-46-88-63-29-17-55(18-30-63)57-20-36-68(83-6)58(48-57)21-37-71(79)75-60-23-31-64(32-24-60)89(81)49-66-52(4)73-51-77(66)39-9-2/h15-38,47-48,51H,8-14,39-46,49-50H2,1-7H3,(H,75,79)(H,76,80)/b37-21+,38-22+/t89-,90?/m0/s1
InChIKeyUUBILTMZXOGIRF-WTEPGXHQSA-N
MW1257.63 g/mol
LogP14.40
Rot. Bonds36

About (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-N-[4-[[2-[4-[2-[4-[4-methoxy-3-[(E)-3-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]phenyl]phenoxy]ethoxy]butyl]-5-methyl-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-N-[4-[[2-[4-[2-[4-[4-methoxy-3-[(E)-3-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]phenyl]phenoxy]ethoxy]butyl]-5-methyl-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide (PubChem CID 166924636) has the molecular formula C72H84N6O10S2 and a molecular weight of 1257.63 g/mol. Its IUPAC name is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-N-[4-[[2-[4-[2-[4-[4-methoxy-3-[(E)-3-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]phenyl]phenoxy]ethoxy]butyl]-5-methyl-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-N-[4-[[2-[4-[2-[4-[4-methoxy-3-[(E)-3-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]phenyl]phenoxy]ethoxy]butyl]-5-methyl-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide
PubChem CID166924636
Molecular FormulaC72H84N6O10S2
Molecular Weight1257.63 g/mol
Exact Mass1256.57
IUPAC Name(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-N-[4-[[2-[4-[2-[4-[4-methoxy-3-[(E)-3-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]phenyl]phenoxy]ethoxy]butyl]-5-methyl-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide
SMILESCCCCOCCOc1ccc(-c2ccc(OC)c(/C=C/C(=O)Nc3ccc(S(=O)Cc4c(C)nc(CCCCOCCOc5ccc(-c6ccc(OC)c(/C=C/C(=O)Nc7ccc([S@@](=O)Cc8c(C)ncn8CCC)cc7)c6)cc5)n4CCC)cc3)c2)cc1
InChIInChI=1S/C72H84N6O10S2/c1-8-11-41-85-43-45-87-62-27-15-54(16-28-62)56-19-35-69(84-7)59(47-56)22-38-72(80)76-61-25-33-65(34-26-61)90(82)50-67-53(5)74-70(78(67)40-10-3)14-12-13-42-86-44-46-88-63-29-17-55(18-30-63)57-20-36-68(83-6)58(48-57)21-37-71(79)75-60-23-31-64(32-24-60)89(81)49-66-52(4)73-51-77(66)39-9-2/h15-38,47-48,51H,8-14,39-46,49-50H2,1-7H3,(H,75,79)(H,76,80)/b37-21+,38-22+/t89-,90?/m0/s1
InChIKeyUUBILTMZXOGIRF-WTEPGXHQSA-N
XLogP14.40
TPSA183.36 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds36
Heavy Atoms90
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001257.63
LogP ≤ 514.40
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-methoxyphenyl]-N-[4-[[2-[4-[2-[4-[4-methoxy-3-[(E)-3-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]phenyl]phenoxy]ethoxy]butyl]-5-methyl-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-ethoxyphenyl]-N-[4-[(R)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
CID 146247229
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxy-3-methylphenyl]-N-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
CID 146247090
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-N-[4-[(S)-(3-ethyl-5-methylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
CID 146247196
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-yloxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
CID 154596282
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2,3-dimethoxyphenyl]-N-[4-[(R)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
CID 154989365
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-chlorophenyl]-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
CID 146247070
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 146247111
(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(difluoromethoxy)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one;(E)-4-[5-[4-(2-butoxyethoxy)phenyl]-2-(trifluoromethyl)phenyl]-1-[4-[(R)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]phenyl]but-3-en-2-one
CID 162152853
(E)-3-[3-[4-(2-butoxyethoxy)phenyl]phenyl]-N-[4-[(R)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]prop-2-enamide
CID 154989392
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-propan-2-ylsulfinylphenyl]-N-[4-[(3-ethyl-5-methylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 166924712
(E)-3-[5-(4-butoxyphenyl)-2-chlorophenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfinyl]phenyl]prop-2-enamide
CID 142370001
(E)-3-[2-methoxy-5-[4-(2-propoxyethoxy)phenyl]phenyl]-N-[4-[(3-propylimidazol-4-yl)methylsulfanyl]phenyl]prop-2-enamide
CID 146246996

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-N-[4-[[2-[4-[2-[4-[4-methoxy-3-[(E)-3-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]phenyl]phenoxy]ethoxy]butyl]-5-methyl-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-N-[4-[[2-[4-[2-[4-[4-methoxy-3-[(E)-3-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]phenyl]phenoxy]ethoxy]butyl]-5-methyl-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide (CID 166924636) is (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-N-[4-[[2-[4-[2-[4-[4-methoxy-3-[(E)-3-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]phenyl]phenoxy]ethoxy]butyl]-5-methyl-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-N-[4-[[2-[4-[2-[4-[4-methoxy-3-[(E)-3-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]phenyl]phenoxy]ethoxy]butyl]-5-methyl-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-N-[4-[[2-[4-[2-[4-[4-methoxy-3-[(E)-3-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]phenyl]phenoxy]ethoxy]butyl]-5-methyl-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide is CCCCOCCOc1ccc(-c2ccc(OC)c(/C=C/C(=O)Nc3ccc(S(=O)Cc4c(C)nc(CCCCOCCOc5ccc(-c6ccc(OC)c(/C=C/C(=O)Nc7ccc([S@@](=O)Cc8c(C)ncn8CCC)cc7)c6)cc5)n4CCC)cc3)c2)cc1.
What is the InChIKey of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-N-[4-[[2-[4-[2-[4-[4-methoxy-3-[(E)-3-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]phenyl]phenoxy]ethoxy]butyl]-5-methyl-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide?
The InChIKey is UUBILTMZXOGIRF-WTEPGXHQSA-N. The full InChI is InChI=1S/C72H84N6O10S2/c1-8-11-41-85-43-45-87-62-27-15-54(16-28-62)56-19-35-69(84-7)59(47-56)22-38-72(80)76-61-25-33-65(34-26-61)90(82)50-67-53(5)74-70(78(67)40-10-3)14-12-13-42-86-44-46-88-63-29-17-55(18-30-63)57-20-36-68(83-6)58(48-57)21-37-71(79)75-60-23-31-64(32-24-60)89(81)49-66-52(4)73-51-77(66)39-9-2/h15-38,47-48,51H,8-14,39-46,49-50H2,1-7H3,(H,75,79)(H,76,80)/b37-21+,38-22+/t89-,90?/m0/s1.
What are the key properties of (E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-N-[4-[[2-[4-[2-[4-[4-methoxy-3-[(E)-3-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]phenyl]phenoxy]ethoxy]butyl]-5-methyl-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide?
(E)-3-[5-[4-(2-butoxyethoxy)phenyl]-2-methoxyphenyl]-N-[4-[[2-[4-[2-[4-[4-methoxy-3-[(E)-3-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]phenyl]phenoxy]ethoxy]butyl]-5-methyl-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide has a molecular weight of 1257.63 g/mol, XLogP of 14.40, 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]-2-methoxyphenyl]-N-[4-[[2-[4-[2-[4-[4-methoxy-3-[(E)-3-[4-[(S)-(5-methyl-3-propylimidazol-4-yl)methylsulfinyl]anilino]-3-oxoprop-1-enyl]phenyl]phenoxy]ethoxy]butyl]-5-methyl-3-propylimidazol-4-yl]methylsulfinyl]phenyl]prop-2-enamide is sourced from PubChem (CID 166924636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).