6-(3-chloro-4-fluorophenyl)-5,7-dimethyl-4-phenylchromen-2-one

C23H16ClFO2 — CID 6540215

IUPAC6-(3-chloro-4-fluorophenyl)-5,7-dimethyl-4-phenylchromen-2-one
SMILESCc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H16ClFO2/c1-13-10-20-23(14(2)22(13)16-8-9-19(25)18(24)11-16)17(12-21(26)27-20)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyGRXFWODDBCNPTC-UHFFFAOYSA-N
MW378.83 g/mol
LogP6.54
Rot. Bonds2

About 6-(3-chloro-4-fluorophenyl)-5,7-dimethyl-4-phenylchromen-2-one

6-(3-chloro-4-fluorophenyl)-5,7-dimethyl-4-phenylchromen-2-one (PubChem CID 6540215) has the molecular formula C23H16ClFO2 and a molecular weight of 378.83 g/mol. Its IUPAC name is 6-(3-chloro-4-fluorophenyl)-5,7-dimethyl-4-phenylchromen-2-one.

Molecular Properties

Compound Name6-(3-chloro-4-fluorophenyl)-5,7-dimethyl-4-phenylchromen-2-one
PubChem CID6540215
Molecular FormulaC23H16ClFO2
Molecular Weight378.83 g/mol
Exact Mass378.08
IUPAC Name6-(3-chloro-4-fluorophenyl)-5,7-dimethyl-4-phenylchromen-2-one
SMILESCc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(F)c(Cl)c1
InChIInChI=1S/C23H16ClFO2/c1-13-10-20-23(14(2)22(13)16-8-9-19(25)18(24)11-16)17(12-21(26)27-20)15-6-4-3-5-7-15/h3-12H,1-2H3
InChIKeyGRXFWODDBCNPTC-UHFFFAOYSA-N
XLogP6.54
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.83
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(3-chloro-4-fluorophenyl)-5,7-dimethyl-4-phenylchromen-2-one?
The IUPAC name of 6-(3-chloro-4-fluorophenyl)-5,7-dimethyl-4-phenylchromen-2-one (CID 6540215) is 6-(3-chloro-4-fluorophenyl)-5,7-dimethyl-4-phenylchromen-2-one.
What is the SMILES notation for 6-(3-chloro-4-fluorophenyl)-5,7-dimethyl-4-phenylchromen-2-one?
The canonical SMILES for 6-(3-chloro-4-fluorophenyl)-5,7-dimethyl-4-phenylchromen-2-one is Cc1cc2oc(=O)cc(-c3ccccc3)c2c(C)c1-c1ccc(F)c(Cl)c1.
What is the InChIKey of 6-(3-chloro-4-fluorophenyl)-5,7-dimethyl-4-phenylchromen-2-one?
The InChIKey is GRXFWODDBCNPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFO2/c1-13-10-20-23(14(2)22(13)16-8-9-19(25)18(24)11-16)17(12-21(26)27-20)15-6-4-3-5-7-15/h3-12H,1-2H3.
What are the key properties of 6-(3-chloro-4-fluorophenyl)-5,7-dimethyl-4-phenylchromen-2-one?
6-(3-chloro-4-fluorophenyl)-5,7-dimethyl-4-phenylchromen-2-one has a molecular weight of 378.83 g/mol, XLogP of 6.54, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-4-fluorophenyl)-5,7-dimethyl-4-phenylchromen-2-one is sourced from PubChem (CID 6540215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).