(Z)-5-(3,4-dichlorophenyl)-3-phenylpent-2-enoic acid;5-(4-methylsulfanylphenyl)-3-phenylpent-2-enoic acid

C35H32Cl2O4S — CID 160591505

IUPAC(Z)-5-(3,4-dichlorophenyl)-3-phenylpent-2-enoic acid;5-(4-methylsulfanylphenyl)-3-phenylpent-2-enoic acid
SMILESCSc1ccc(CCC(=CC(=O)O)c2ccccc2)cc1.O=C(O)/C=C(/CCc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C18H18O2S.C17H14Cl2O2/c1-21-17-11-8-14(9-12-17)7-10-16(13-18(19)20)15-5-3-2-4-6-15;18-15-9-7-12(10-16(15)19)6-8-14(11-17(20)21)13-4-2-1-3-5-13/h2-6,8-9,11-13H,7,10H2,1H3,(H,19,20);1-5,7,9-11H,6,8H2,(H,20,21)/b;14-11-
InChIKeyRDBUJSLTOWPHII-UJADRASOSA-N
MW619.61 g/mol
LogP9.60
Rot. Bonds11

About (Z)-5-(3,4-dichlorophenyl)-3-phenylpent-2-enoic acid;5-(4-methylsulfanylphenyl)-3-phenylpent-2-enoic acid

(Z)-5-(3,4-dichlorophenyl)-3-phenylpent-2-enoic acid;5-(4-methylsulfanylphenyl)-3-phenylpent-2-enoic acid (PubChem CID 160591505) has the molecular formula C35H32Cl2O4S and a molecular weight of 619.61 g/mol. Its IUPAC name is (Z)-5-(3,4-dichlorophenyl)-3-phenylpent-2-enoic acid;5-(4-methylsulfanylphenyl)-3-phenylpent-2-enoic acid.

Molecular Properties

Compound Name(Z)-5-(3,4-dichlorophenyl)-3-phenylpent-2-enoic acid;5-(4-methylsulfanylphenyl)-3-phenylpent-2-enoic acid
PubChem CID160591505
Molecular FormulaC35H32Cl2O4S
Molecular Weight619.61 g/mol
Exact Mass618.14
IUPAC Name(Z)-5-(3,4-dichlorophenyl)-3-phenylpent-2-enoic acid;5-(4-methylsulfanylphenyl)-3-phenylpent-2-enoic acid
SMILESCSc1ccc(CCC(=CC(=O)O)c2ccccc2)cc1.O=C(O)/C=C(/CCc1ccc(Cl)c(Cl)c1)c1ccccc1
InChIInChI=1S/C18H18O2S.C17H14Cl2O2/c1-21-17-11-8-14(9-12-17)7-10-16(13-18(19)20)15-5-3-2-4-6-15;18-15-9-7-12(10-16(15)19)6-8-14(11-17(20)21)13-4-2-1-3-5-13/h2-6,8-9,11-13H,7,10H2,1H3,(H,19,20);1-5,7,9-11H,6,8H2,(H,20,21)/b;14-11-
InChIKeyRDBUJSLTOWPHII-UJADRASOSA-N
XLogP9.60
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.61
LogP ≤ 59.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-methylsulfanylphenyl)-2-phenylbut-1-enyl] formate
CID 123964859
3-(3,4-dichlorophenyl)-4-phenylbut-2-enoic acid
CID 57110689
1,5-bis(3,4-dichlorophenyl)pentan-3-one
CID 70057291
1-(3,4-dichlorophenyl)-3-phenylpropan-1-one
CID 18351990
methyl (Z)-3,5-diphenylpent-2-enoate
CID 118455591
1-(3,5-dimethylphenyl)-3-(4-methylsulfanylphenyl)propan-1-one
CID 24725990
2-[[(Z)-5-(4-chlorophenyl)-3-phenylpent-2-enoyl]amino]acetic acid
CID 166021153
N-hydroxy-3-(4-methylsulfanylphenyl)propanamide
CID 59191041
6-methyl-3-phenylhept-2-enoic acid
CID 123162067
5-(3,4-dichlorophenyl)-6-(dimethylamino)-3-phenylhept-2-enoic acid;hydrochloride
CID 70615154
1,2-dichloro-4-(3-methylbut-3-enyl)benzene
CID 24722016
6-(3,4-dichlorophenyl)hexanoic acid
CID 43446941

Frequently Asked Questions

What is the IUPAC name of (Z)-5-(3,4-dichlorophenyl)-3-phenylpent-2-enoic acid;5-(4-methylsulfanylphenyl)-3-phenylpent-2-enoic acid?
The IUPAC name of (Z)-5-(3,4-dichlorophenyl)-3-phenylpent-2-enoic acid;5-(4-methylsulfanylphenyl)-3-phenylpent-2-enoic acid (CID 160591505) is (Z)-5-(3,4-dichlorophenyl)-3-phenylpent-2-enoic acid;5-(4-methylsulfanylphenyl)-3-phenylpent-2-enoic acid.
What is the SMILES notation for (Z)-5-(3,4-dichlorophenyl)-3-phenylpent-2-enoic acid;5-(4-methylsulfanylphenyl)-3-phenylpent-2-enoic acid?
The canonical SMILES for (Z)-5-(3,4-dichlorophenyl)-3-phenylpent-2-enoic acid;5-(4-methylsulfanylphenyl)-3-phenylpent-2-enoic acid is CSc1ccc(CCC(=CC(=O)O)c2ccccc2)cc1.O=C(O)/C=C(/CCc1ccc(Cl)c(Cl)c1)c1ccccc1.
What is the InChIKey of (Z)-5-(3,4-dichlorophenyl)-3-phenylpent-2-enoic acid;5-(4-methylsulfanylphenyl)-3-phenylpent-2-enoic acid?
The InChIKey is RDBUJSLTOWPHII-UJADRASOSA-N. The full InChI is InChI=1S/C18H18O2S.C17H14Cl2O2/c1-21-17-11-8-14(9-12-17)7-10-16(13-18(19)20)15-5-3-2-4-6-15;18-15-9-7-12(10-16(15)19)6-8-14(11-17(20)21)13-4-2-1-3-5-13/h2-6,8-9,11-13H,7,10H2,1H3,(H,19,20);1-5,7,9-11H,6,8H2,(H,20,21)/b;14-11-.
What are the key properties of (Z)-5-(3,4-dichlorophenyl)-3-phenylpent-2-enoic acid;5-(4-methylsulfanylphenyl)-3-phenylpent-2-enoic acid?
(Z)-5-(3,4-dichlorophenyl)-3-phenylpent-2-enoic acid;5-(4-methylsulfanylphenyl)-3-phenylpent-2-enoic acid has a molecular weight of 619.61 g/mol, XLogP of 9.60, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-(3,4-dichlorophenyl)-3-phenylpent-2-enoic acid;5-(4-methylsulfanylphenyl)-3-phenylpent-2-enoic acid is sourced from PubChem (CID 160591505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).