(1E)-4-(benzylsulfanylmethyl)-1-(4-chlorophenyl)-2-phenylpenta-1,4-dien-3-one;(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one;(1E)-1-(4-chlorophenyl)-4-(2-hydroxyethylsulfanylmethyl)-2-phenylpenta-1,4-dien-3-one;(E)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-one

C79H67Cl4FO6S2 — CID 165074713

IUPAC(1E)-4-(benzylsulfanylmethyl)-1-(4-chlorophenyl)-2-phenylpenta-1,4-dien-3-one;(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one;(1E)-1-(4-chlorophenyl)-4-(2-hydroxyethylsulfanylmethyl)-2-phenylpenta-1,4-dien-3-one;(E)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-one
SMILESC=C(CSCCO)C(=O)/C(=C/c1ccc(Cl)cc1)c1ccccc1.C=C(CSCc1ccccc1)C(=O)/C(=C/c1ccc(Cl)cc1)c1ccccc1.CC(=O)/C(=C/c1ccc(Cl)cc1)c1ccccc1.O=C(/C=C/CO)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H21ClOS.C20H19ClO2S.C18H14ClFO2.C16H13ClO/c1-19(17-28-18-21-8-4-2-5-9-21)25(27)24(22-10-6-3-7-11-22)16-20-12-14-23(26)15-13-20;1-15(14-24-12-11-22)20(23)19(17-5-3-2-4-6-17)13-16-7-9-18(21)10-8-16;19-15-7-3-13(4-8-15)12-17(18(22)2-1-11-21)14-5-9-16(20)10-6-14;1-12(18)16(14-5-3-2-4-6-14)11-13-7-9-15(17)10-8-13/h2-16H,1,17-18H2;2-10,13,22H,1,11-12,14H2;1-10,12,21H,11H2;2-11H,1H3/b24-16+;19-13+;2-1+,17-12+;16-11-
InChIKeyUCPUNAQSOMTBFR-MZOBQITASA-N
MW1337.34 g/mol
LogP20.28
Rot. Bonds24

About (1E)-4-(benzylsulfanylmethyl)-1-(4-chlorophenyl)-2-phenylpenta-1,4-dien-3-one;(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one;(1E)-1-(4-chlorophenyl)-4-(2-hydroxyethylsulfanylmethyl)-2-phenylpenta-1,4-dien-3-one;(E)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-one

(1E)-4-(benzylsulfanylmethyl)-1-(4-chlorophenyl)-2-phenylpenta-1,4-dien-3-one;(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one;(1E)-1-(4-chlorophenyl)-4-(2-hydroxyethylsulfanylmethyl)-2-phenylpenta-1,4-dien-3-one;(E)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-one (PubChem CID 165074713) has the molecular formula C79H67Cl4FO6S2 and a molecular weight of 1337.34 g/mol. Its IUPAC name is (1E)-4-(benzylsulfanylmethyl)-1-(4-chlorophenyl)-2-phenylpenta-1,4-dien-3-one;(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one;(1E)-1-(4-chlorophenyl)-4-(2-hydroxyethylsulfanylmethyl)-2-phenylpenta-1,4-dien-3-one;(E)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-one.

Molecular Properties

Compound Name(1E)-4-(benzylsulfanylmethyl)-1-(4-chlorophenyl)-2-phenylpenta-1,4-dien-3-one;(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one;(1E)-1-(4-chlorophenyl)-4-(2-hydroxyethylsulfanylmethyl)-2-phenylpenta-1,4-dien-3-one;(E)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-one
PubChem CID165074713
Molecular FormulaC79H67Cl4FO6S2
Molecular Weight1337.34 g/mol
Exact Mass1334.31
IUPAC Name(1E)-4-(benzylsulfanylmethyl)-1-(4-chlorophenyl)-2-phenylpenta-1,4-dien-3-one;(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one;(1E)-1-(4-chlorophenyl)-4-(2-hydroxyethylsulfanylmethyl)-2-phenylpenta-1,4-dien-3-one;(E)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-one
SMILESC=C(CSCCO)C(=O)/C(=C/c1ccc(Cl)cc1)c1ccccc1.C=C(CSCc1ccccc1)C(=O)/C(=C/c1ccc(Cl)cc1)c1ccccc1.CC(=O)/C(=C/c1ccc(Cl)cc1)c1ccccc1.O=C(/C=C/CO)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C25H21ClOS.C20H19ClO2S.C18H14ClFO2.C16H13ClO/c1-19(17-28-18-21-8-4-2-5-9-21)25(27)24(22-10-6-3-7-11-22)16-20-12-14-23(26)15-13-20;1-15(14-24-12-11-22)20(23)19(17-5-3-2-4-6-17)13-16-7-9-18(21)10-8-16;19-15-7-3-13(4-8-15)12-17(18(22)2-1-11-21)14-5-9-16(20)10-6-14;1-12(18)16(14-5-3-2-4-6-14)11-13-7-9-15(17)10-8-13/h2-16H,1,17-18H2;2-10,13,22H,1,11-12,14H2;1-10,12,21H,11H2;2-11H,1H3/b24-16+;19-13+;2-1+,17-12+;16-11-
InChIKeyUCPUNAQSOMTBFR-MZOBQITASA-N
XLogP20.28
TPSA108.74 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds24
Heavy Atoms92
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001337.34
LogP ≤ 520.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1E)-4-(benzylsulfanylmethyl)-1-(4-chlorophenyl)-2-phenylpenta-1,4-dien-3-one;(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one;(1E)-1-(4-chlorophenyl)-4-(2-hydroxyethylsulfanylmethyl)-2-phenylpenta-1,4-dien-3-one;(E)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E)-4-(benzylsulfanylmethyl)-1-(4-chlorophenyl)-2-phenylpenta-1,4-dien-3-one;(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one;(1E)-1-(4-chlorophenyl)-4-(2-hydroxyethylsulfanylmethyl)-2-phenylpenta-1,4-dien-3-one;(E)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-one?
The IUPAC name of (1E)-4-(benzylsulfanylmethyl)-1-(4-chlorophenyl)-2-phenylpenta-1,4-dien-3-one;(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one;(1E)-1-(4-chlorophenyl)-4-(2-hydroxyethylsulfanylmethyl)-2-phenylpenta-1,4-dien-3-one;(E)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-one (CID 165074713) is (1E)-4-(benzylsulfanylmethyl)-1-(4-chlorophenyl)-2-phenylpenta-1,4-dien-3-one;(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one;(1E)-1-(4-chlorophenyl)-4-(2-hydroxyethylsulfanylmethyl)-2-phenylpenta-1,4-dien-3-one;(E)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-one.
What is the SMILES notation for (1E)-4-(benzylsulfanylmethyl)-1-(4-chlorophenyl)-2-phenylpenta-1,4-dien-3-one;(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one;(1E)-1-(4-chlorophenyl)-4-(2-hydroxyethylsulfanylmethyl)-2-phenylpenta-1,4-dien-3-one;(E)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-one?
The canonical SMILES for (1E)-4-(benzylsulfanylmethyl)-1-(4-chlorophenyl)-2-phenylpenta-1,4-dien-3-one;(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one;(1E)-1-(4-chlorophenyl)-4-(2-hydroxyethylsulfanylmethyl)-2-phenylpenta-1,4-dien-3-one;(E)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-one is C=C(CSCCO)C(=O)/C(=C/c1ccc(Cl)cc1)c1ccccc1.C=C(CSCc1ccccc1)C(=O)/C(=C/c1ccc(Cl)cc1)c1ccccc1.CC(=O)/C(=C/c1ccc(Cl)cc1)c1ccccc1.O=C(/C=C/CO)/C(=C/c1ccc(Cl)cc1)c1ccc(F)cc1.
What is the InChIKey of (1E)-4-(benzylsulfanylmethyl)-1-(4-chlorophenyl)-2-phenylpenta-1,4-dien-3-one;(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one;(1E)-1-(4-chlorophenyl)-4-(2-hydroxyethylsulfanylmethyl)-2-phenylpenta-1,4-dien-3-one;(E)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-one?
The InChIKey is UCPUNAQSOMTBFR-MZOBQITASA-N. The full InChI is InChI=1S/C25H21ClOS.C20H19ClO2S.C18H14ClFO2.C16H13ClO/c1-19(17-28-18-21-8-4-2-5-9-21)25(27)24(22-10-6-3-7-11-22)16-20-12-14-23(26)15-13-20;1-15(14-24-12-11-22)20(23)19(17-5-3-2-4-6-17)13-16-7-9-18(21)10-8-16;19-15-7-3-13(4-8-15)12-17(18(22)2-1-11-21)14-5-9-16(20)10-6-14;1-12(18)16(14-5-3-2-4-6-14)11-13-7-9-15(17)10-8-13/h2-16H,1,17-18H2;2-10,13,22H,1,11-12,14H2;1-10,12,21H,11H2;2-11H,1H3/b24-16+;19-13+;2-1+,17-12+;16-11-.
What are the key properties of (1E)-4-(benzylsulfanylmethyl)-1-(4-chlorophenyl)-2-phenylpenta-1,4-dien-3-one;(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one;(1E)-1-(4-chlorophenyl)-4-(2-hydroxyethylsulfanylmethyl)-2-phenylpenta-1,4-dien-3-one;(E)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-one?
(1E)-4-(benzylsulfanylmethyl)-1-(4-chlorophenyl)-2-phenylpenta-1,4-dien-3-one;(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one;(1E)-1-(4-chlorophenyl)-4-(2-hydroxyethylsulfanylmethyl)-2-phenylpenta-1,4-dien-3-one;(E)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-one has a molecular weight of 1337.34 g/mol, XLogP of 20.28, 24 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-4-(benzylsulfanylmethyl)-1-(4-chlorophenyl)-2-phenylpenta-1,4-dien-3-one;(1E,4E)-1-(4-chlorophenyl)-2-(4-fluorophenyl)-6-hydroxyhexa-1,4-dien-3-one;(1E)-1-(4-chlorophenyl)-4-(2-hydroxyethylsulfanylmethyl)-2-phenylpenta-1,4-dien-3-one;(E)-4-(4-chlorophenyl)-3-phenylbut-3-en-2-one is sourced from PubChem (CID 165074713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).