4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methylchromen-2-one

C19H15ClO4 — CID 3491002

IUPAC4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methylchromen-2-one
SMILESCC(=O)c1cc(Cl)ccc1OCc1cc(=O)oc2cc(C)ccc12
InChIInChI=1S/C19H15ClO4/c1-11-3-5-15-13(8-19(22)24-18(15)7-11)10-23-17-6-4-14(20)9-16(17)12(2)21/h3-9H,10H2,1-2H3
InChIKeyJGIDWMWSXYBWEB-UHFFFAOYSA-N
MW342.78 g/mol
LogP4.54
Rot. Bonds4

About 4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methylchromen-2-one

4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methylchromen-2-one (PubChem CID 3491002) has the molecular formula C19H15ClO4 and a molecular weight of 342.78 g/mol. Its IUPAC name is 4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methylchromen-2-one.

Molecular Properties

Compound Name4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methylchromen-2-one
PubChem CID3491002
Molecular FormulaC19H15ClO4
Molecular Weight342.78 g/mol
Exact Mass342.07
IUPAC Name4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methylchromen-2-one
SMILESCC(=O)c1cc(Cl)ccc1OCc1cc(=O)oc2cc(C)ccc12
InChIInChI=1S/C19H15ClO4/c1-11-3-5-15-13(8-19(22)24-18(15)7-11)10-23-17-6-4-14(20)9-16(17)12(2)21/h3-9H,10H2,1-2H3
InChIKeyJGIDWMWSXYBWEB-UHFFFAOYSA-N
XLogP4.54
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methoxychromen-2-one
CID 4998771
4-[(2-acetylphenoxy)methyl]-7-methylchromen-2-one
CID 7859252
1-[5-chloro-2-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanone
CID 106863598
4-[(4-bromo-2-chlorophenoxy)methyl]-7-methylchromen-2-one
CID 3390826
N-[4-[(7-methyl-2-oxochromen-4-yl)methoxy]phenyl]acetamide
CID 11738812
(7-methyl-2-oxochromen-4-yl)methyl (E)-3-(4-chlorophenyl)prop-2-enoate
CID 2121546
1-[2-[(2-chloro-4-methylphenyl)methoxy]-5-methylphenyl]ethanone
CID 106863595
(7-methyl-2-oxochromen-4-yl)methyl 2,5-dimethylbenzoate
CID 2629840
2-(7-methyl-2-oxochromen-4-yl)acetate
CID 4257034
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl 5-chloro-2-methoxybenzoate
CID 7235618
(7-methyl-2-oxochromen-4-yl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235435
(7-methyl-2-oxochromen-4-yl)methyl 2-(2-phenoxyethoxy)benzoate
CID 4236785

Frequently Asked Questions

What is the IUPAC name of 4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methylchromen-2-one?
The IUPAC name of 4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methylchromen-2-one (CID 3491002) is 4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methylchromen-2-one.
What is the SMILES notation for 4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methylchromen-2-one?
The canonical SMILES for 4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methylchromen-2-one is CC(=O)c1cc(Cl)ccc1OCc1cc(=O)oc2cc(C)ccc12.
What is the InChIKey of 4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methylchromen-2-one?
The InChIKey is JGIDWMWSXYBWEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClO4/c1-11-3-5-15-13(8-19(22)24-18(15)7-11)10-23-17-6-4-14(20)9-16(17)12(2)21/h3-9H,10H2,1-2H3.
What are the key properties of 4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methylchromen-2-one?
4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methylchromen-2-one has a molecular weight of 342.78 g/mol, XLogP of 4.54, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-acetyl-4-chlorophenoxy)methyl]-7-methylchromen-2-one is sourced from PubChem (CID 3491002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).