6-chloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one

C18H15ClO4 — CID 688775

IUPAC6-chloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
SMILESCOc1ccc(-c2c(C)c3cc(Cl)ccc3oc2=O)cc1OC
InChIInChI=1S/C18H15ClO4/c1-10-13-9-12(19)5-7-14(13)23-18(20)17(10)11-4-6-15(21-2)16(8-11)22-3/h4-9H,1-3H3
InChIKeyLHOZADRUULOPRP-UHFFFAOYSA-N
MW330.77 g/mol
LogP4.44
Rot. Bonds3

About 6-chloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one

6-chloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one (PubChem CID 688775) has the molecular formula C18H15ClO4 and a molecular weight of 330.77 g/mol. Its IUPAC name is 6-chloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
PubChem CID688775
Molecular FormulaC18H15ClO4
Molecular Weight330.77 g/mol
Exact Mass330.07
IUPAC Name6-chloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
SMILESCOc1ccc(-c2c(C)c3cc(Cl)ccc3oc2=O)cc1OC
InChIInChI=1S/C18H15ClO4/c1-10-13-9-12(19)5-7-14(13)23-18(20)17(10)11-4-6-15(21-2)16(8-11)22-3/h4-9H,1-3H3
InChIKeyLHOZADRUULOPRP-UHFFFAOYSA-N
XLogP4.44
TPSA48.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.77
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one?
The IUPAC name of 6-chloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one (CID 688775) is 6-chloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one.
What is the SMILES notation for 6-chloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one?
The canonical SMILES for 6-chloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one is COc1ccc(-c2c(C)c3cc(Cl)ccc3oc2=O)cc1OC.
What is the InChIKey of 6-chloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one?
The InChIKey is LHOZADRUULOPRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClO4/c1-10-13-9-12(19)5-7-14(13)23-18(20)17(10)11-4-6-15(21-2)16(8-11)22-3/h4-9H,1-3H3.
What are the key properties of 6-chloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one?
6-chloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one has a molecular weight of 330.77 g/mol, XLogP of 4.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one is sourced from PubChem (CID 688775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).