(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenoxyphenyl)prop-2-en-1-one

C28H21ClO2S — CID 24958180

IUPAC(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenoxyphenyl)prop-2-en-1-one
SMILESCc1ccc(S/C(=C/c2ccc(Oc3ccccc3)cc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H21ClO2S/c1-20-7-17-26(18-8-20)32-27(28(30)22-11-13-23(29)14-12-22)19-21-9-15-25(16-10-21)31-24-5-3-2-4-6-24/h2-19H,1H3/b27-19+
InChIKeyFDOQEQZKCOUETR-ZXVVBBHZSA-N
MW456.99 g/mol
LogP8.46
Rot. Bonds7

About (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenoxyphenyl)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenoxyphenyl)prop-2-en-1-one (PubChem CID 24958180) has the molecular formula C28H21ClO2S and a molecular weight of 456.99 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenoxyphenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenoxyphenyl)prop-2-en-1-one
PubChem CID24958180
Molecular FormulaC28H21ClO2S
Molecular Weight456.99 g/mol
Exact Mass456.10
IUPAC Name(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenoxyphenyl)prop-2-en-1-one
SMILESCc1ccc(S/C(=C/c2ccc(Oc3ccccc3)cc2)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H21ClO2S/c1-20-7-17-26(18-8-20)32-27(28(30)22-11-13-23(29)14-12-22)19-21-9-15-25(16-10-21)31-24-5-3-2-4-6-24/h2-19H,1H3/b27-19+
InChIKeyFDOQEQZKCOUETR-ZXVVBBHZSA-N
XLogP8.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.99
LogP ≤ 58.46
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)sulfanyl-3-(4-phenoxyphenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenoxyphenyl)prop-2-en-1-one (CID 24958180) is (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenoxyphenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenoxyphenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenoxyphenyl)prop-2-en-1-one is Cc1ccc(S/C(=C/c2ccc(Oc3ccccc3)cc2)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenoxyphenyl)prop-2-en-1-one?
The InChIKey is FDOQEQZKCOUETR-ZXVVBBHZSA-N. The full InChI is InChI=1S/C28H21ClO2S/c1-20-7-17-26(18-8-20)32-27(28(30)22-11-13-23(29)14-12-22)19-21-9-15-25(16-10-21)31-24-5-3-2-4-6-24/h2-19H,1H3/b27-19+.
What are the key properties of (E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenoxyphenyl)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-2-(4-methylphenyl)sulfanyl-3-(4-phenoxyphenyl)prop-2-en-1-one has a molecular weight of 456.99 g/mol, XLogP of 8.46, 7 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)sulfanyl-3-(4-phenoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 24958180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).