2-(5-acetyl-6-oxopyran-2-yl)benzo[f]chromen-3-one

C20H12O5 — CID 71770111

IUPAC2-(5-acetyl-6-oxopyran-2-yl)benzo[f]chromen-3-one
SMILESCC(=O)c1ccc(-c2cc3c(ccc4ccccc43)oc2=O)oc1=O
InChIInChI=1S/C20H12O5/c1-11(21)13-7-9-18(25-19(13)22)16-10-15-14-5-3-2-4-12(14)6-8-17(15)24-20(16)23/h2-10H,1H3
InChIKeyAZCFBRMEALCPNI-UHFFFAOYSA-N
MW332.31 g/mol
LogP3.77
Rot. Bonds2

About 2-(5-acetyl-6-oxopyran-2-yl)benzo[f]chromen-3-one

2-(5-acetyl-6-oxopyran-2-yl)benzo[f]chromen-3-one (PubChem CID 71770111) has the molecular formula C20H12O5 and a molecular weight of 332.31 g/mol. Its IUPAC name is 2-(5-acetyl-6-oxopyran-2-yl)benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-(5-acetyl-6-oxopyran-2-yl)benzo[f]chromen-3-one
PubChem CID71770111
Molecular FormulaC20H12O5
Molecular Weight332.31 g/mol
Exact Mass332.07
IUPAC Name2-(5-acetyl-6-oxopyran-2-yl)benzo[f]chromen-3-one
SMILESCC(=O)c1ccc(-c2cc3c(ccc4ccccc43)oc2=O)oc1=O
InChIInChI=1S/C20H12O5/c1-11(21)13-7-9-18(25-19(13)22)16-10-15-14-5-3-2-4-12(14)6-8-17(15)24-20(16)23/h2-10H,1H3
InChIKeyAZCFBRMEALCPNI-UHFFFAOYSA-N
XLogP3.77
TPSA77.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.31
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one
CID 12060597
2-(4-hydroxyphenyl)benzo[f]chromen-3-one
CID 102366848
acetamido-[amino-(3-oxobenzo[f]chromen-2-yl)methylidene]azanium
CID 6989424
N-(3,4-dimethylphenyl)-3-oxobenzo[f]chromene-2-carboxamide
CID 3316389
2-(4-anthracen-9-ylphenyl)benzo[f]chromen-3-one
CID 102171378
2-(1H-benzimidazol-3-ium-2-yl)benzo[f]chromen-3-one
CID 2054739
3-oxo-N-pyridin-4-ylbenzo[f]chromene-2-carboxamide
CID 2266147
N-ethyl-3-oxo-N-phenylbenzo[f]chromene-2-carboxamide
CID 16645676
dimethyl 5-[(3-oxobenzo[f]chromene-2-carbonyl)amino]benzene-1,3-dicarboxylate
CID 6616120
2-iodobenzo[f]chromen-3-one
CID 71734520
2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one
CID 747847
N-methyl-N-(1-methylpiperidin-4-yl)-3-oxobenzo[f]chromene-2-carboxamide
CID 19154858

Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-6-oxopyran-2-yl)benzo[f]chromen-3-one?
The IUPAC name of 2-(5-acetyl-6-oxopyran-2-yl)benzo[f]chromen-3-one (CID 71770111) is 2-(5-acetyl-6-oxopyran-2-yl)benzo[f]chromen-3-one.
What is the SMILES notation for 2-(5-acetyl-6-oxopyran-2-yl)benzo[f]chromen-3-one?
The canonical SMILES for 2-(5-acetyl-6-oxopyran-2-yl)benzo[f]chromen-3-one is CC(=O)c1ccc(-c2cc3c(ccc4ccccc43)oc2=O)oc1=O.
What is the InChIKey of 2-(5-acetyl-6-oxopyran-2-yl)benzo[f]chromen-3-one?
The InChIKey is AZCFBRMEALCPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12O5/c1-11(21)13-7-9-18(25-19(13)22)16-10-15-14-5-3-2-4-12(14)6-8-17(15)24-20(16)23/h2-10H,1H3.
What are the key properties of 2-(5-acetyl-6-oxopyran-2-yl)benzo[f]chromen-3-one?
2-(5-acetyl-6-oxopyran-2-yl)benzo[f]chromen-3-one has a molecular weight of 332.31 g/mol, XLogP of 3.77, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-6-oxopyran-2-yl)benzo[f]chromen-3-one is sourced from PubChem (CID 71770111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).