3-[(E)-3-(4-chloroanilino)prop-2-enoyl]chromen-2-one

C18H12ClNO3 — CID 175672888

IUPAC3-[(E)-3-(4-chloroanilino)prop-2-enoyl]chromen-2-one
SMILESO=C(/C=C/Nc1ccc(Cl)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C18H12ClNO3/c19-13-5-7-14(8-6-13)20-10-9-16(21)15-11-12-3-1-2-4-17(12)23-18(15)22/h1-11,20H/b10-9+
InChIKeyLSLWXUMSFGYSEZ-MDZDMXLPSA-N
MW325.75 g/mol
LogP4.25
Rot. Bonds4

About 3-[(E)-3-(4-chloroanilino)prop-2-enoyl]chromen-2-one

3-[(E)-3-(4-chloroanilino)prop-2-enoyl]chromen-2-one (PubChem CID 175672888) has the molecular formula C18H12ClNO3 and a molecular weight of 325.75 g/mol. Its IUPAC name is 3-[(E)-3-(4-chloroanilino)prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name3-[(E)-3-(4-chloroanilino)prop-2-enoyl]chromen-2-one
PubChem CID175672888
Molecular FormulaC18H12ClNO3
Molecular Weight325.75 g/mol
Exact Mass325.05
IUPAC Name3-[(E)-3-(4-chloroanilino)prop-2-enoyl]chromen-2-one
SMILESO=C(/C=C/Nc1ccc(Cl)cc1)c1cc2ccccc2oc1=O
InChIInChI=1S/C18H12ClNO3/c19-13-5-7-14(8-6-13)20-10-9-16(21)15-11-12-3-1-2-4-17(12)23-18(15)22/h1-11,20H/b10-9+
InChIKeyLSLWXUMSFGYSEZ-MDZDMXLPSA-N
XLogP4.25
TPSA59.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-(1-benzofuran-2-yl)-3-(4-methylanilino)prop-2-en-1-one
CID 177371968
2-oxochromene-3-carboxylic acid
CID 161011590
3-[(2S,3R)-3-(4-chlorophenyl)oxirane-2-carbonyl]chromen-2-one
CID 11198188
(3Z)-5-chloro-3-[2-oxo-2-(2-oxochromen-3-yl)ethylidene]-1H-indol-2-one
CID 172653613
(4-chlorophenyl)methyl 2-oxochromene-3-carboxylate
CID 962039
[amino-(2-oxochromen-3-yl)methylidene]-[(4-chlorobenzoyl)amino]azanium
CID 4099001
(E)-3-(4-chloroanilino)-1-(2,5-dimethylphenyl)prop-2-en-1-one
CID 51045999
3-[(E)-3-[2-(dimethylamino)phenyl]prop-2-enoyl]chromen-2-one
CID 22365756
6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one
CID 6266245
3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one
CID 87326307
(Z)-3-(3-chloroanilino)-1-(2,5-dichlorophenyl)prop-2-en-1-one
CID 18531911
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-2-oxochromene-3-carboxamide
CID 18121067

Frequently Asked Questions

What is the IUPAC name of 3-[(E)-3-(4-chloroanilino)prop-2-enoyl]chromen-2-one?
The IUPAC name of 3-[(E)-3-(4-chloroanilino)prop-2-enoyl]chromen-2-one (CID 175672888) is 3-[(E)-3-(4-chloroanilino)prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 3-[(E)-3-(4-chloroanilino)prop-2-enoyl]chromen-2-one?
The canonical SMILES for 3-[(E)-3-(4-chloroanilino)prop-2-enoyl]chromen-2-one is O=C(/C=C/Nc1ccc(Cl)cc1)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[(E)-3-(4-chloroanilino)prop-2-enoyl]chromen-2-one?
The InChIKey is LSLWXUMSFGYSEZ-MDZDMXLPSA-N. The full InChI is InChI=1S/C18H12ClNO3/c19-13-5-7-14(8-6-13)20-10-9-16(21)15-11-12-3-1-2-4-17(12)23-18(15)22/h1-11,20H/b10-9+.
What are the key properties of 3-[(E)-3-(4-chloroanilino)prop-2-enoyl]chromen-2-one?
3-[(E)-3-(4-chloroanilino)prop-2-enoyl]chromen-2-one has a molecular weight of 325.75 g/mol, XLogP of 4.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-3-(4-chloroanilino)prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 175672888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).