8-benzoyl-9-phenyl-4-propylfuro[2,3-h]chromen-2-one

C27H20O4 — CID 44553702

IUPAC8-benzoyl-9-phenyl-4-propylfuro[2,3-h]chromen-2-one
SMILESCCCc1cc(=O)oc2c1ccc1oc(C(=O)c3ccccc3)c(-c3ccccc3)c12
InChIInChI=1S/C27H20O4/c1-2-9-19-16-22(28)31-26-20(19)14-15-21-24(26)23(17-10-5-3-6-11-17)27(30-21)25(29)18-12-7-4-8-13-18/h3-8,10-16H,2,9H2,1H3
InChIKeyAFQWTDIHVYYUOB-UHFFFAOYSA-N
MW408.45 g/mol
LogP6.39
Rot. Bonds5

About 8-benzoyl-9-phenyl-4-propylfuro[2,3-h]chromen-2-one

8-benzoyl-9-phenyl-4-propylfuro[2,3-h]chromen-2-one (PubChem CID 44553702) has the molecular formula C27H20O4 and a molecular weight of 408.45 g/mol. Its IUPAC name is 8-benzoyl-9-phenyl-4-propylfuro[2,3-h]chromen-2-one.

Molecular Properties

Compound Name8-benzoyl-9-phenyl-4-propylfuro[2,3-h]chromen-2-one
PubChem CID44553702
Molecular FormulaC27H20O4
Molecular Weight408.45 g/mol
Exact Mass408.14
IUPAC Name8-benzoyl-9-phenyl-4-propylfuro[2,3-h]chromen-2-one
SMILESCCCc1cc(=O)oc2c1ccc1oc(C(=O)c3ccccc3)c(-c3ccccc3)c12
InChIInChI=1S/C27H20O4/c1-2-9-19-16-22(28)31-26-20(19)14-15-21-24(26)23(17-10-5-3-6-11-17)27(30-21)25(29)18-12-7-4-8-13-18/h3-8,10-16H,2,9H2,1H3
InChIKeyAFQWTDIHVYYUOB-UHFFFAOYSA-N
XLogP6.39
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.45
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-Methoxypsoralen
CID 4114
Trimethylpsoralen
CID 5585
Bergapten
CID 2355
Psoralen
CID 6199
Imperatorin
CID 10212
Isopsoralen
CID 10658
Isoimperatorin
CID 68081
Isopimpinellin
CID 68079
Coumestrol
CID 5281707
Sphondin
CID 108104
Pimpinellin
CID 4825
Phellopterin
CID 98608

Frequently Asked Questions

What is the IUPAC name of 8-benzoyl-9-phenyl-4-propylfuro[2,3-h]chromen-2-one?
The IUPAC name of 8-benzoyl-9-phenyl-4-propylfuro[2,3-h]chromen-2-one (CID 44553702) is 8-benzoyl-9-phenyl-4-propylfuro[2,3-h]chromen-2-one.
What is the SMILES notation for 8-benzoyl-9-phenyl-4-propylfuro[2,3-h]chromen-2-one?
The canonical SMILES for 8-benzoyl-9-phenyl-4-propylfuro[2,3-h]chromen-2-one is CCCc1cc(=O)oc2c1ccc1oc(C(=O)c3ccccc3)c(-c3ccccc3)c12.
What is the InChIKey of 8-benzoyl-9-phenyl-4-propylfuro[2,3-h]chromen-2-one?
The InChIKey is AFQWTDIHVYYUOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20O4/c1-2-9-19-16-22(28)31-26-20(19)14-15-21-24(26)23(17-10-5-3-6-11-17)27(30-21)25(29)18-12-7-4-8-13-18/h3-8,10-16H,2,9H2,1H3.
What are the key properties of 8-benzoyl-9-phenyl-4-propylfuro[2,3-h]chromen-2-one?
8-benzoyl-9-phenyl-4-propylfuro[2,3-h]chromen-2-one has a molecular weight of 408.45 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-benzoyl-9-phenyl-4-propylfuro[2,3-h]chromen-2-one is sourced from PubChem (CID 44553702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).