6-chloro-7-[(3-methylphenyl)methoxy]-4-propylchromen-2-one

C20H19ClO3 — CID 23911560

IUPAC6-chloro-7-[(3-methylphenyl)methoxy]-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(OCc3cccc(C)c3)c(Cl)cc12
InChIInChI=1S/C20H19ClO3/c1-3-5-15-9-20(22)24-18-11-19(17(21)10-16(15)18)23-12-14-7-4-6-13(2)8-14/h4,6-11H,3,5,12H2,1-2H3
InChIKeyAMHRGGRYPDUWQE-UHFFFAOYSA-N
MW342.82 g/mol
LogP5.29
Rot. Bonds5

About 6-chloro-7-[(3-methylphenyl)methoxy]-4-propylchromen-2-one

6-chloro-7-[(3-methylphenyl)methoxy]-4-propylchromen-2-one (PubChem CID 23911560) has the molecular formula C20H19ClO3 and a molecular weight of 342.82 g/mol. Its IUPAC name is 6-chloro-7-[(3-methylphenyl)methoxy]-4-propylchromen-2-one.

Molecular Properties

Compound Name6-chloro-7-[(3-methylphenyl)methoxy]-4-propylchromen-2-one
PubChem CID23911560
Molecular FormulaC20H19ClO3
Molecular Weight342.82 g/mol
Exact Mass342.10
IUPAC Name6-chloro-7-[(3-methylphenyl)methoxy]-4-propylchromen-2-one
SMILESCCCc1cc(=O)oc2cc(OCc3cccc(C)c3)c(Cl)cc12
InChIInChI=1S/C20H19ClO3/c1-3-5-15-9-20(22)24-18-11-19(17(21)10-16(15)18)23-12-14-7-4-6-13(2)8-14/h4,6-11H,3,5,12H2,1-2H3
InChIKeyAMHRGGRYPDUWQE-UHFFFAOYSA-N
XLogP5.29
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.82
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-4-ethyl-7-phenylmethoxychromen-2-one
CID 886322
4-butyl-6-chloro-7-[(2,5-dimethylphenyl)methoxy]chromen-2-one
CID 23969072
7-butoxy-6-chloro-4-propylchromen-2-one
CID 2222811
7-[(4-bromophenyl)methoxy]-4-butyl-6-chlorochromen-2-one
CID 23826738
6-chloro-7-[(4-chlorophenyl)methoxy]-4-ethylchromen-2-one
CID 23824130
6-chloro-7-(3,3-dimethyl-2-oxobutoxy)-4-propylchromen-2-one
CID 886362
6-chloro-7-[(2-methoxy-5-nitrophenyl)methoxy]-4-propylchromen-2-one
CID 1324405
(2R)-2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxypropanoic acid
CID 938033
6-chloro-7-[2-(1,2-dimethylindol-3-yl)-2-oxoethoxy]-4-propylchromen-2-one
CID 3766898
6,7-dimethyl-4-[(2,4,5-trichlorophenoxy)methyl]chromen-2-one
CID 7832785
prop-2-enyl 2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxyacetate
CID 23963113
2-(6-chloro-2-oxo-4-propylchromen-7-yl)oxy-N-[3-(dimethylamino)propyl]acetamide
CID 4901940

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[(3-methylphenyl)methoxy]-4-propylchromen-2-one?
The IUPAC name of 6-chloro-7-[(3-methylphenyl)methoxy]-4-propylchromen-2-one (CID 23911560) is 6-chloro-7-[(3-methylphenyl)methoxy]-4-propylchromen-2-one.
What is the SMILES notation for 6-chloro-7-[(3-methylphenyl)methoxy]-4-propylchromen-2-one?
The canonical SMILES for 6-chloro-7-[(3-methylphenyl)methoxy]-4-propylchromen-2-one is CCCc1cc(=O)oc2cc(OCc3cccc(C)c3)c(Cl)cc12.
What is the InChIKey of 6-chloro-7-[(3-methylphenyl)methoxy]-4-propylchromen-2-one?
The InChIKey is AMHRGGRYPDUWQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClO3/c1-3-5-15-9-20(22)24-18-11-19(17(21)10-16(15)18)23-12-14-7-4-6-13(2)8-14/h4,6-11H,3,5,12H2,1-2H3.
What are the key properties of 6-chloro-7-[(3-methylphenyl)methoxy]-4-propylchromen-2-one?
6-chloro-7-[(3-methylphenyl)methoxy]-4-propylchromen-2-one has a molecular weight of 342.82 g/mol, XLogP of 5.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[(3-methylphenyl)methoxy]-4-propylchromen-2-one is sourced from PubChem (CID 23911560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).