(E)-1-(4-chlorophenyl)-3-(3-methoxyanilino)prop-2-en-1-one

C16H14ClNO2 — CID 2267292

IUPAC(E)-1-(4-chlorophenyl)-3-(3-methoxyanilino)prop-2-en-1-one
SMILESCOc1cccc(N/C=C/C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H14ClNO2/c1-20-15-4-2-3-14(11-15)18-10-9-16(19)12-5-7-13(17)8-6-12/h2-11,18H,1H3/b10-9+
InChIKeyPQMIZDYWZGNWAP-MDZDMXLPSA-N
MW287.75 g/mol
LogP4.16
Rot. Bonds5

About (E)-1-(4-chlorophenyl)-3-(3-methoxyanilino)prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-(3-methoxyanilino)prop-2-en-1-one (PubChem CID 2267292) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(3-methoxyanilino)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(3-methoxyanilino)prop-2-en-1-one
PubChem CID2267292
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name(E)-1-(4-chlorophenyl)-3-(3-methoxyanilino)prop-2-en-1-one
SMILESCOc1cccc(N/C=C/C(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C16H14ClNO2/c1-20-15-4-2-3-14(11-15)18-10-9-16(19)12-5-7-13(17)8-6-12/h2-11,18H,1H3/b10-9+
InChIKeyPQMIZDYWZGNWAP-MDZDMXLPSA-N
XLogP4.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 54.16
H-Bond Donors ≤ 51
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)-3-(3-methoxyanilino)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(3-methoxyanilino)prop-2-en-1-one (CID 2267292) is (E)-1-(4-chlorophenyl)-3-(3-methoxyanilino)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(3-methoxyanilino)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(3-methoxyanilino)prop-2-en-1-one is COc1cccc(N/C=C/C(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(3-methoxyanilino)prop-2-en-1-one?
The InChIKey is PQMIZDYWZGNWAP-MDZDMXLPSA-N. The full InChI is InChI=1S/C16H14ClNO2/c1-20-15-4-2-3-14(11-15)18-10-9-16(19)12-5-7-13(17)8-6-12/h2-11,18H,1H3/b10-9+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(3-methoxyanilino)prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(3-methoxyanilino)prop-2-en-1-one has a molecular weight of 287.75 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(3-methoxyanilino)prop-2-en-1-one is sourced from PubChem (CID 2267292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).