8-(3-chlorobenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one

C25H15ClO4 — CID 44554895

IUPAC8-(3-chlorobenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
SMILESCc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc(Cl)c3)c(-c3ccccc3)c12
InChIInChI=1S/C25H15ClO4/c1-14-12-20(27)30-24-18(14)10-11-19-22(24)21(15-6-3-2-4-7-15)25(29-19)23(28)16-8-5-9-17(26)13-16/h2-13H,1H3
InChIKeyUHLUANOZDFRQKT-UHFFFAOYSA-N
MW414.84 g/mol
LogP6.40
Rot. Bonds3

About 8-(3-chlorobenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one

8-(3-chlorobenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one (PubChem CID 44554895) has the molecular formula C25H15ClO4 and a molecular weight of 414.84 g/mol. Its IUPAC name is 8-(3-chlorobenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one.

Molecular Properties

Compound Name8-(3-chlorobenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
PubChem CID44554895
Molecular FormulaC25H15ClO4
Molecular Weight414.84 g/mol
Exact Mass414.07
IUPAC Name8-(3-chlorobenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one
SMILESCc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc(Cl)c3)c(-c3ccccc3)c12
InChIInChI=1S/C25H15ClO4/c1-14-12-20(27)30-24-18(14)10-11-19-22(24)21(15-6-3-2-4-7-15)25(29-19)23(28)16-8-5-9-17(26)13-16/h2-13H,1H3
InChIKeyUHLUANOZDFRQKT-UHFFFAOYSA-N
XLogP6.40
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.84
LogP ≤ 56.40
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 8-(3-chlorobenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?
The IUPAC name of 8-(3-chlorobenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one (CID 44554895) is 8-(3-chlorobenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one.
What is the SMILES notation for 8-(3-chlorobenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?
The canonical SMILES for 8-(3-chlorobenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one is Cc1cc(=O)oc2c1ccc1oc(C(=O)c3cccc(Cl)c3)c(-c3ccccc3)c12.
What is the InChIKey of 8-(3-chlorobenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?
The InChIKey is UHLUANOZDFRQKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H15ClO4/c1-14-12-20(27)30-24-18(14)10-11-19-22(24)21(15-6-3-2-4-7-15)25(29-19)23(28)16-8-5-9-17(26)13-16/h2-13H,1H3.
What are the key properties of 8-(3-chlorobenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one?
8-(3-chlorobenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one has a molecular weight of 414.84 g/mol, XLogP of 6.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-chlorobenzoyl)-4-methyl-9-phenylfuro[2,3-h]chromen-2-one is sourced from PubChem (CID 44554895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).