8-acetyl-6-(2-chloroprop-2-enyl)-7-hydroxy-4-methylchromen-2-one

C15H13ClO4 — CID 131862181

IUPAC8-acetyl-6-(2-chloroprop-2-enyl)-7-hydroxy-4-methylchromen-2-one
SMILESC=C(Cl)Cc1cc2c(C)cc(=O)oc2c(C(C)=O)c1O
InChIInChI=1S/C15H13ClO4/c1-7-4-12(18)20-15-11(7)6-10(5-8(2)16)14(19)13(15)9(3)17/h4,6,19H,2,5H2,1,3H3
InChIKeyHFEZWGSAWTXMGP-UHFFFAOYSA-N
MW292.72 g/mol
LogP3.30
Rot. Bonds3

About 8-acetyl-6-(2-chloroprop-2-enyl)-7-hydroxy-4-methylchromen-2-one

8-acetyl-6-(2-chloroprop-2-enyl)-7-hydroxy-4-methylchromen-2-one (PubChem CID 131862181) has the molecular formula C15H13ClO4 and a molecular weight of 292.72 g/mol. Its IUPAC name is 8-acetyl-6-(2-chloroprop-2-enyl)-7-hydroxy-4-methylchromen-2-one.

Molecular Properties

Compound Name8-acetyl-6-(2-chloroprop-2-enyl)-7-hydroxy-4-methylchromen-2-one
PubChem CID131862181
Molecular FormulaC15H13ClO4
Molecular Weight292.72 g/mol
Exact Mass292.05
IUPAC Name8-acetyl-6-(2-chloroprop-2-enyl)-7-hydroxy-4-methylchromen-2-one
SMILESC=C(Cl)Cc1cc2c(C)cc(=O)oc2c(C(C)=O)c1O
InChIInChI=1S/C15H13ClO4/c1-7-4-12(18)20-15-11(7)6-10(5-8(2)16)14(19)13(15)9(3)17/h4,6,19H,2,5H2,1,3H3
InChIKeyHFEZWGSAWTXMGP-UHFFFAOYSA-N
XLogP3.30
TPSA67.51 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.72
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-(2-chloroprop-2-enyl)-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde
CID 131862178
8-amino-6-ethyl-7-hydroxy-4-methylchromen-2-one
CID 71342682
6-ethyl-7-hydroxy-4-methyl-2-oxochromene-8-carbaldehyde
CID 102598102
2-(7-hydroxy-4-methyl-2-oxochromen-8-yl)-2-oxoacetic acid
CID 175599461
(8-acetyl-4-methyl-2-oxochromen-7-yl)oxy thiohypofluorite
CID 155149543
7-hydroxy-4,6-dimethyl-8-prop-2-enylchromen-2-one
CID 13298920
(8-acetyl-4-methyl-2-oxochromen-7-yl) 4-chlorobenzoate
CID 1185325
8-acetyl-4-methyl-7-[(4-nitrophenyl)methoxy]chromen-2-one
CID 1336237
8-acetyl-4-methyl-7-(2-morpholin-4-ylethoxy)chromen-2-one
CID 53304519
(4,6-dimethyl-2-oxo-8-prop-2-enylchromen-7-yl) acetate
CID 13298923
[2-(cyclopropylamino)-2-oxoethyl]-[(6-ethyl-7-hydroxy-4-methyl-2-oxochromen-8-yl)methyl]-methylazanium
CID 9317281
7-acetyloxy-4-methyl-2-oxochromene-8-carboxylic acid
CID 16638200

Frequently Asked Questions

What is the IUPAC name of 8-acetyl-6-(2-chloroprop-2-enyl)-7-hydroxy-4-methylchromen-2-one?
The IUPAC name of 8-acetyl-6-(2-chloroprop-2-enyl)-7-hydroxy-4-methylchromen-2-one (CID 131862181) is 8-acetyl-6-(2-chloroprop-2-enyl)-7-hydroxy-4-methylchromen-2-one.
What is the SMILES notation for 8-acetyl-6-(2-chloroprop-2-enyl)-7-hydroxy-4-methylchromen-2-one?
The canonical SMILES for 8-acetyl-6-(2-chloroprop-2-enyl)-7-hydroxy-4-methylchromen-2-one is C=C(Cl)Cc1cc2c(C)cc(=O)oc2c(C(C)=O)c1O.
What is the InChIKey of 8-acetyl-6-(2-chloroprop-2-enyl)-7-hydroxy-4-methylchromen-2-one?
The InChIKey is HFEZWGSAWTXMGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClO4/c1-7-4-12(18)20-15-11(7)6-10(5-8(2)16)14(19)13(15)9(3)17/h4,6,19H,2,5H2,1,3H3.
What are the key properties of 8-acetyl-6-(2-chloroprop-2-enyl)-7-hydroxy-4-methylchromen-2-one?
8-acetyl-6-(2-chloroprop-2-enyl)-7-hydroxy-4-methylchromen-2-one has a molecular weight of 292.72 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-acetyl-6-(2-chloroprop-2-enyl)-7-hydroxy-4-methylchromen-2-one is sourced from PubChem (CID 131862181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).