6-chloro-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-methylchromen-2-one

C23H16Cl2O3 — CID 3563283

IUPAC6-chloro-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-methylchromen-2-one
SMILESCOc1ccc(-c2c(-c3ccc(Cl)cc3)c3cc(Cl)c(C)cc3oc2=O)cc1
InChIInChI=1S/C23H16Cl2O3/c1-13-11-20-18(12-19(13)25)21(14-3-7-16(24)8-4-14)22(23(26)28-20)15-5-9-17(27-2)10-6-15/h3-12H,1-2H3
InChIKeyNQDPZHKNCZFETE-UHFFFAOYSA-N
MW411.28 g/mol
LogP6.75
Rot. Bonds3

About 6-chloro-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-methylchromen-2-one

6-chloro-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-methylchromen-2-one (PubChem CID 3563283) has the molecular formula C23H16Cl2O3 and a molecular weight of 411.28 g/mol. Its IUPAC name is 6-chloro-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-methylchromen-2-one
PubChem CID3563283
Molecular FormulaC23H16Cl2O3
Molecular Weight411.28 g/mol
Exact Mass410.05
IUPAC Name6-chloro-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-methylchromen-2-one
SMILESCOc1ccc(-c2c(-c3ccc(Cl)cc3)c3cc(Cl)c(C)cc3oc2=O)cc1
InChIInChI=1S/C23H16Cl2O3/c1-13-11-20-18(12-19(13)25)21(14-3-7-16(24)8-4-14)22(23(26)28-20)15-5-9-17(27-2)10-6-15/h3-12H,1-2H3
InChIKeyNQDPZHKNCZFETE-UHFFFAOYSA-N
XLogP6.75
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.28
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-methylchromen-2-one?
The IUPAC name of 6-chloro-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-methylchromen-2-one (CID 3563283) is 6-chloro-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-methylchromen-2-one.
What is the SMILES notation for 6-chloro-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-methylchromen-2-one?
The canonical SMILES for 6-chloro-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-methylchromen-2-one is COc1ccc(-c2c(-c3ccc(Cl)cc3)c3cc(Cl)c(C)cc3oc2=O)cc1.
What is the InChIKey of 6-chloro-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-methylchromen-2-one?
The InChIKey is NQDPZHKNCZFETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl2O3/c1-13-11-20-18(12-19(13)25)21(14-3-7-16(24)8-4-14)22(23(26)28-20)15-5-9-17(27-2)10-6-15/h3-12H,1-2H3.
What are the key properties of 6-chloro-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-methylchromen-2-one?
6-chloro-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-methylchromen-2-one has a molecular weight of 411.28 g/mol, XLogP of 6.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-4-(4-chlorophenyl)-3-(4-methoxyphenyl)-7-methylchromen-2-one is sourced from PubChem (CID 3563283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).