3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one

C17H12Cl2O3 — CID 2372490

IUPAC3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one
SMILESCOc1ccc2c(C)c(-c3ccc(Cl)c(Cl)c3)c(=O)oc2c1
InChIInChI=1S/C17H12Cl2O3/c1-9-12-5-4-11(21-2)8-15(12)22-17(20)16(9)10-3-6-13(18)14(19)7-10/h3-8H,1-2H3
InChIKeyRYYUCFWLWISLGI-UHFFFAOYSA-N
MW335.19 g/mol
LogP5.08
Rot. Bonds2

About 3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one

3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one (PubChem CID 2372490) has the molecular formula C17H12Cl2O3 and a molecular weight of 335.19 g/mol. Its IUPAC name is 3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one.

Molecular Properties

Compound Name3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one
PubChem CID2372490
Molecular FormulaC17H12Cl2O3
Molecular Weight335.19 g/mol
Exact Mass334.02
IUPAC Name3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one
SMILESCOc1ccc2c(C)c(-c3ccc(Cl)c(Cl)c3)c(=O)oc2c1
InChIInChI=1S/C17H12Cl2O3/c1-9-12-5-4-11(21-2)8-15(12)22-17(20)16(9)10-3-6-13(18)14(19)7-10/h3-8H,1-2H3
InChIKeyRYYUCFWLWISLGI-UHFFFAOYSA-N
XLogP5.08
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500335.19
LogP ≤ 55.08
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

7-[(4-chlorophenyl)methoxy]-3-(4-methoxyphenyl)-4-methylchromen-2-one
CID 44963440
3-(4-chloro-2-methoxyphenyl)-7-methoxy-4-methylchromen-2-one
CID 118183882
[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] 4-chlorobenzoate
CID 44963557
3-(4-methoxyphenyl)-4-methyl-7-[(4-methylphenyl)methoxy]chromen-2-one
CID 44963741
7-[(2,4-dichlorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963449
methyl 2-[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl]oxyacetate
CID 7198355
7-[(2-chloro-4-fluorophenyl)methoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963509
[3-(3,4-dimethoxyphenyl)-4-methyl-2-oxochromen-7-yl] 3-methoxybenzoate
CID 44963593
7-methoxy-4-methyl-3-(2-phenyl-1,3-thiazol-4-yl)chromen-2-one
CID 4282806
7-[(3-methoxyphenyl)methoxy]-4-methyl-3-phenylchromen-2-one
CID 44963511
7-[2-(4-chlorophenyl)-2-oxoethoxy]-3-(3,4-dimethoxyphenyl)-4-methylchromen-2-one
CID 44963485
[3-(4-methoxyphenyl)-4-methyl-2-oxochromen-7-yl] cyclohexanecarboxylate
CID 44669858

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one?
The IUPAC name of 3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one (CID 2372490) is 3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one.
What is the SMILES notation for 3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one?
The canonical SMILES for 3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one is COc1ccc2c(C)c(-c3ccc(Cl)c(Cl)c3)c(=O)oc2c1.
What is the InChIKey of 3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one?
The InChIKey is RYYUCFWLWISLGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl2O3/c1-9-12-5-4-11(21-2)8-15(12)22-17(20)16(9)10-3-6-13(18)14(19)7-10/h3-8H,1-2H3.
What are the key properties of 3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one?
3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one has a molecular weight of 335.19 g/mol, XLogP of 5.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dichlorophenyl)-7-methoxy-4-methylchromen-2-one is sourced from PubChem (CID 2372490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).