(2E,4Z)-4-chloro-1-(5-methylthiophen-2-yl)-5-phenylpenta-2,4-dien-1-one

C16H13ClOS — CID 19555226

IUPAC(2E,4Z)-4-chloro-1-(5-methylthiophen-2-yl)-5-phenylpenta-2,4-dien-1-one
SMILESCc1ccc(C(=O)/C=C/C(Cl)=C/c2ccccc2)s1
InChIInChI=1S/C16H13ClOS/c1-12-7-10-16(19-12)15(18)9-8-14(17)11-13-5-3-2-4-6-13/h2-11H,1H3/b9-8+,14-11-
InChIKeyLIBCZPHTDMQLFI-LSHJULRISA-N
MW288.80 g/mol
LogP5.08
Rot. Bonds4

About (2E,4Z)-4-chloro-1-(5-methylthiophen-2-yl)-5-phenylpenta-2,4-dien-1-one

(2E,4Z)-4-chloro-1-(5-methylthiophen-2-yl)-5-phenylpenta-2,4-dien-1-one (PubChem CID 19555226) has the molecular formula C16H13ClOS and a molecular weight of 288.80 g/mol. Its IUPAC name is (2E,4Z)-4-chloro-1-(5-methylthiophen-2-yl)-5-phenylpenta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4Z)-4-chloro-1-(5-methylthiophen-2-yl)-5-phenylpenta-2,4-dien-1-one
PubChem CID19555226
Molecular FormulaC16H13ClOS
Molecular Weight288.80 g/mol
Exact Mass288.04
IUPAC Name(2E,4Z)-4-chloro-1-(5-methylthiophen-2-yl)-5-phenylpenta-2,4-dien-1-one
SMILESCc1ccc(C(=O)/C=C/C(Cl)=C/c2ccccc2)s1
InChIInChI=1S/C16H13ClOS/c1-12-7-10-16(19-12)15(18)9-8-14(17)11-13-5-3-2-4-6-13/h2-11H,1H3/b9-8+,14-11-
InChIKeyLIBCZPHTDMQLFI-LSHJULRISA-N
XLogP5.08
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500288.80
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2E,4Z)-4-chloro-1-(5-methylthiophen-2-yl)-5-phenylpenta-2,4-dien-1-one?
The IUPAC name of (2E,4Z)-4-chloro-1-(5-methylthiophen-2-yl)-5-phenylpenta-2,4-dien-1-one (CID 19555226) is (2E,4Z)-4-chloro-1-(5-methylthiophen-2-yl)-5-phenylpenta-2,4-dien-1-one.
What is the SMILES notation for (2E,4Z)-4-chloro-1-(5-methylthiophen-2-yl)-5-phenylpenta-2,4-dien-1-one?
The canonical SMILES for (2E,4Z)-4-chloro-1-(5-methylthiophen-2-yl)-5-phenylpenta-2,4-dien-1-one is Cc1ccc(C(=O)/C=C/C(Cl)=C/c2ccccc2)s1.
What is the InChIKey of (2E,4Z)-4-chloro-1-(5-methylthiophen-2-yl)-5-phenylpenta-2,4-dien-1-one?
The InChIKey is LIBCZPHTDMQLFI-LSHJULRISA-N. The full InChI is InChI=1S/C16H13ClOS/c1-12-7-10-16(19-12)15(18)9-8-14(17)11-13-5-3-2-4-6-13/h2-11H,1H3/b9-8+,14-11-.
What are the key properties of (2E,4Z)-4-chloro-1-(5-methylthiophen-2-yl)-5-phenylpenta-2,4-dien-1-one?
(2E,4Z)-4-chloro-1-(5-methylthiophen-2-yl)-5-phenylpenta-2,4-dien-1-one has a molecular weight of 288.80 g/mol, XLogP of 5.08, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4Z)-4-chloro-1-(5-methylthiophen-2-yl)-5-phenylpenta-2,4-dien-1-one is sourced from PubChem (CID 19555226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).