6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one

C19H13ClO3 — CID 6266245

IUPAC6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one
SMILESCc1ccc(/C=C/C(=O)c2cc3cc(Cl)ccc3oc2=O)cc1
InChIInChI=1S/C19H13ClO3/c1-12-2-4-13(5-3-12)6-8-17(21)16-11-14-10-15(20)7-9-18(14)23-19(16)22/h2-11H,1H3/b8-6+
InChIKeyDGCMNBVWJPWDLG-SOFGYWHQSA-N
MW324.76 g/mol
LogP4.65
Rot. Bonds3

About 6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one

6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one (PubChem CID 6266245) has the molecular formula C19H13ClO3 and a molecular weight of 324.76 g/mol. Its IUPAC name is 6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one.

Molecular Properties

Compound Name6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one
PubChem CID6266245
Molecular FormulaC19H13ClO3
Molecular Weight324.76 g/mol
Exact Mass324.06
IUPAC Name6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one
SMILESCc1ccc(/C=C/C(=O)c2cc3cc(Cl)ccc3oc2=O)cc1
InChIInChI=1S/C19H13ClO3/c1-12-2-4-13(5-3-12)6-8-17(21)16-11-14-10-15(20)7-9-18(14)23-19(16)22/h2-11H,1H3/b8-6+
InChIKeyDGCMNBVWJPWDLG-SOFGYWHQSA-N
XLogP4.65
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[(E)-3-(6-hydroxy-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate
CID 72707590
6-chloro-N-(3,5-dimethylphenyl)-2-oxochromene-3-carboxamide
CID 100795001
(E)-3-(4-chlorophenyl)-1-(2,5-dimethylfuran-3-yl)prop-2-en-1-one
CID 9033858
methyl 4-[3-(6-nitro-2-oxochromen-3-yl)-3-oxoprop-1-enyl]benzoate
CID 5055933
3-[5-[(E)-3-(4-chlorophenyl)prop-2-enoyl]-6-methyl-2-pyridinyl]chromen-2-one
CID 171933643
3-[(E)-3-[4-(N-phenylanilino)phenyl]prop-2-enoyl]chromen-2-one
CID 87326307
6-chloro-3-[1-(hydroxyamino)ethenyl]chromen-2-one
CID 2324868
1-(5-chloro-1-benzofuran-2-yl)-3-(3-chloro-4-hydroxyphenyl)prop-2-en-1-one
CID 75921748
6-bromo-3-[(E)-3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 100614180
6-bromo-3-[3-(1-methylpyrazol-4-yl)prop-2-enoyl]chromen-2-one
CID 91969592
3-[(E)-3-(4-chloroanilino)prop-2-enoyl]chromen-2-one
CID 175672888
3-acetylchromen-2-one;(4-formylphenyl)boronic acid;[4-[(E)-3-oxo-3-(2-oxochromen-3-yl)prop-1-enyl]phenyl]boronic acid
CID 160520806

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one?
The IUPAC name of 6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one (CID 6266245) is 6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one.
What is the SMILES notation for 6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one?
The canonical SMILES for 6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one is Cc1ccc(/C=C/C(=O)c2cc3cc(Cl)ccc3oc2=O)cc1.
What is the InChIKey of 6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one?
The InChIKey is DGCMNBVWJPWDLG-SOFGYWHQSA-N. The full InChI is InChI=1S/C19H13ClO3/c1-12-2-4-13(5-3-12)6-8-17(21)16-11-14-10-15(20)7-9-18(14)23-19(16)22/h2-11H,1H3/b8-6+.
What are the key properties of 6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one?
6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one has a molecular weight of 324.76 g/mol, XLogP of 4.65, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(E)-3-(4-methylphenyl)prop-2-enoyl]chromen-2-one is sourced from PubChem (CID 6266245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).