(E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(2-phenylmethoxyphenyl)prop-2-en-1-one

C30H25ClO2S — CID 24959653

IUPAC(E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCc1ccc(CS/C(=C/c2ccccc2OCc2ccccc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H25ClO2S/c1-22-11-13-24(14-12-22)21-34-29(30(32)25-15-17-27(31)18-16-25)19-26-9-5-6-10-28(26)33-20-23-7-3-2-4-8-23/h2-19H,20-21H2,1H3/b29-19+
InChIKeyGZARVBDDPLNNTP-VUTHCHCSSA-N
MW485.05 g/mol
LogP8.38
Rot. Bonds9

About (E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(2-phenylmethoxyphenyl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(2-phenylmethoxyphenyl)prop-2-en-1-one (PubChem CID 24959653) has the molecular formula C30H25ClO2S and a molecular weight of 485.05 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(2-phenylmethoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
PubChem CID24959653
Molecular FormulaC30H25ClO2S
Molecular Weight485.05 g/mol
Exact Mass484.13
IUPAC Name(E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(2-phenylmethoxyphenyl)prop-2-en-1-one
SMILESCc1ccc(CS/C(=C/c2ccccc2OCc2ccccc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C30H25ClO2S/c1-22-11-13-24(14-12-22)21-34-29(30(32)25-15-17-27(31)18-16-25)19-26-9-5-6-10-28(26)33-20-23-7-3-2-4-8-23/h2-19H,20-21H2,1H3/b29-19+
InChIKeyGZARVBDDPLNNTP-VUTHCHCSSA-N
XLogP8.38
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.05
LogP ≤ 58.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(2-phenylmethoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(2-phenylmethoxyphenyl)prop-2-en-1-one (CID 24959653) is (E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(2-phenylmethoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(2-phenylmethoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(2-phenylmethoxyphenyl)prop-2-en-1-one is Cc1ccc(CS/C(=C/c2ccccc2OCc2ccccc2)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(2-phenylmethoxyphenyl)prop-2-en-1-one?
The InChIKey is GZARVBDDPLNNTP-VUTHCHCSSA-N. The full InChI is InChI=1S/C30H25ClO2S/c1-22-11-13-24(14-12-22)21-34-29(30(32)25-15-17-27(31)18-16-25)19-26-9-5-6-10-28(26)33-20-23-7-3-2-4-8-23/h2-19H,20-21H2,1H3/b29-19+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(2-phenylmethoxyphenyl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(2-phenylmethoxyphenyl)prop-2-en-1-one has a molecular weight of 485.05 g/mol, XLogP of 8.38, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-2-[(4-methylphenyl)methylsulfanyl]-3-(2-phenylmethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 24959653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).