1-(3-phenylsulfanylphenyl)prop-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate

C26H25ClO2S — CID 54133754

IUPAC1-(3-phenylsulfanylphenyl)prop-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate
SMILESC=CC(OC(=O)C(c1ccc(Cl)cc1)C(C)C)c1cccc(Sc2ccccc2)c1
InChIInChI=1S/C26H25ClO2S/c1-4-24(20-9-8-12-23(17-20)30-22-10-6-5-7-11-22)29-26(28)25(18(2)3)19-13-15-21(27)16-14-19/h4-18,24-25H,1H2,2-3H3
InChIKeyNWEMXRQMRDZMLY-UHFFFAOYSA-N
MW437.00 g/mol
LogP7.70
Rot. Bonds8

About 1-(3-phenylsulfanylphenyl)prop-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate

1-(3-phenylsulfanylphenyl)prop-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate (PubChem CID 54133754) has the molecular formula C26H25ClO2S and a molecular weight of 437.00 g/mol. Its IUPAC name is 1-(3-phenylsulfanylphenyl)prop-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate.

Molecular Properties

Compound Name1-(3-phenylsulfanylphenyl)prop-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate
PubChem CID54133754
Molecular FormulaC26H25ClO2S
Molecular Weight437.00 g/mol
Exact Mass436.13
IUPAC Name1-(3-phenylsulfanylphenyl)prop-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate
SMILESC=CC(OC(=O)C(c1ccc(Cl)cc1)C(C)C)c1cccc(Sc2ccccc2)c1
InChIInChI=1S/C26H25ClO2S/c1-4-24(20-9-8-12-23(17-20)30-22-10-6-5-7-11-22)29-26(28)25(18(2)3)19-13-15-21(27)16-14-19/h4-18,24-25H,1H2,2-3H3
InChIKeyNWEMXRQMRDZMLY-UHFFFAOYSA-N
XLogP7.70
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.00
LogP ≤ 57.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[(1R)-1-phenylethyl] 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
CID 91664338
[(1S)-1-phenylethyl] 2-[4-chloro-3-[4-(2,6-dichlorophenyl)-2-hydroxy-6-oxocyclohexen-1-yl]sulfanylphenyl]acetate
CID 122178683
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-(phenylthio)-
CID 3067122
4-[(4-Chlorophenyl)methoxymethyl]-2-ethyl-3-phenylsulfanyl-5-thioxo-cyclohex-2-en-1-one
CID 3008258
(1s)-1-Phenylethyl (4-Chloro-3-{[(4s)-4-(2,6-Dichlorophenyl)-2-Hydroxy-6-Oxocyclohex-1-En-1-Yl]sulfanyl}phenyl)acetate
CID 126843267
3-[(4-Chlorophenyl)sulfanyl]-3-(2,5-difluorophenyl)-2-methylpropyl benzoate
CID 12096272
1-[3-(4-Fluorophenyl)phenyl]prop-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate
CID 53891835
[3-(Trifluoromethylsulfanyl)phenyl]methyl 2-(4-chlorophenyl)-3-methylbutanoate
CID 70473712
Benzyl 3-(4-chlorophenyl)-3-phenylpropanoate
CID 11416835
Methyl 2-(4-chlorophenyl)-2-phenylsulfanylpent-4-enoate
CID 135006315
Methyl 2-(4-chlorophenyl)-2-phenylsulfanylpenta-3,4-dienoate
CID 135007025
(5S)-5-(4-chlorophenyl)-5-[(4-methylphenyl)sulfanylmethyl]oxolan-2-one
CID 155935561

Frequently Asked Questions

What is the IUPAC name of 1-(3-phenylsulfanylphenyl)prop-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate?
The IUPAC name of 1-(3-phenylsulfanylphenyl)prop-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate (CID 54133754) is 1-(3-phenylsulfanylphenyl)prop-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate.
What is the SMILES notation for 1-(3-phenylsulfanylphenyl)prop-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate?
The canonical SMILES for 1-(3-phenylsulfanylphenyl)prop-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate is C=CC(OC(=O)C(c1ccc(Cl)cc1)C(C)C)c1cccc(Sc2ccccc2)c1.
What is the InChIKey of 1-(3-phenylsulfanylphenyl)prop-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate?
The InChIKey is NWEMXRQMRDZMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClO2S/c1-4-24(20-9-8-12-23(17-20)30-22-10-6-5-7-11-22)29-26(28)25(18(2)3)19-13-15-21(27)16-14-19/h4-18,24-25H,1H2,2-3H3.
What are the key properties of 1-(3-phenylsulfanylphenyl)prop-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate?
1-(3-phenylsulfanylphenyl)prop-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate has a molecular weight of 437.00 g/mol, XLogP of 7.70, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-phenylsulfanylphenyl)prop-2-enyl 2-(4-chlorophenyl)-3-methylbutanoate is sourced from PubChem (CID 54133754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).