2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one

C18H16O3 — CID 12060597

IUPAC2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one
SMILESCC(C)(C)C(=O)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C18H16O3/c1-18(2,3)16(19)14-10-13-12-7-5-4-6-11(12)8-9-15(13)21-17(14)20/h4-10H,1-3H3
InChIKeyHKNFDTAKLLMPGC-UHFFFAOYSA-N
MW280.32 g/mol
LogP4.18
Rot. Bonds1

About 2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one

2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one (PubChem CID 12060597) has the molecular formula C18H16O3 and a molecular weight of 280.32 g/mol. Its IUPAC name is 2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one.

Molecular Properties

Compound Name2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one
PubChem CID12060597
Molecular FormulaC18H16O3
Molecular Weight280.32 g/mol
Exact Mass280.11
IUPAC Name2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one
SMILESCC(C)(C)C(=O)c1cc2c(ccc3ccccc32)oc1=O
InChIInChI=1S/C18H16O3/c1-18(2,3)16(19)14-10-13-12-7-5-4-6-11(12)8-9-15(13)21-17(14)20/h4-10H,1-3H3
InChIKeyHKNFDTAKLLMPGC-UHFFFAOYSA-N
XLogP4.18
TPSA47.28 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one?
The IUPAC name of 2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one (CID 12060597) is 2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one.
What is the SMILES notation for 2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one?
The canonical SMILES for 2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one is CC(C)(C)C(=O)c1cc2c(ccc3ccccc32)oc1=O.
What is the InChIKey of 2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one?
The InChIKey is HKNFDTAKLLMPGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16O3/c1-18(2,3)16(19)14-10-13-12-7-5-4-6-11(12)8-9-15(13)21-17(14)20/h4-10H,1-3H3.
What are the key properties of 2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one?
2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one has a molecular weight of 280.32 g/mol, XLogP of 4.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethylpropanoyl)benzo[f]chromen-3-one is sourced from PubChem (CID 12060597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).