3-benzoyl-2-methyl-2,3-dihydrochromen-4-one

C17H14O3 — CID 3420665

IUPAC3-benzoyl-2-methyl-2,3-dihydrochromen-4-one
SMILESCC1Oc2ccccc2C(=O)C1C(=O)c1ccccc1
InChIInChI=1S/C17H14O3/c1-11-15(16(18)12-7-3-2-4-8-12)17(19)13-9-5-6-10-14(13)20-11/h2-11,15H,1H3
InChIKeyZTPYASARXBWIQV-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.15
Rot. Bonds2

About 3-benzoyl-2-methyl-2,3-dihydrochromen-4-one

3-benzoyl-2-methyl-2,3-dihydrochromen-4-one (PubChem CID 3420665) has the molecular formula C17H14O3 and a molecular weight of 266.30 g/mol. Its IUPAC name is 3-benzoyl-2-methyl-2,3-dihydrochromen-4-one.

Molecular Properties

Compound Name3-benzoyl-2-methyl-2,3-dihydrochromen-4-one
PubChem CID3420665
Molecular FormulaC17H14O3
Molecular Weight266.30 g/mol
Exact Mass266.09
IUPAC Name3-benzoyl-2-methyl-2,3-dihydrochromen-4-one
SMILESCC1Oc2ccccc2C(=O)C1C(=O)c1ccccc1
InChIInChI=1S/C17H14O3/c1-11-15(16(18)12-7-3-2-4-8-12)17(19)13-9-5-6-10-14(13)20-11/h2-11,15H,1H3
InChIKeyZTPYASARXBWIQV-UHFFFAOYSA-N
XLogP3.15
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

methyl 2-methyl-4-oxo-2,3-dihydrochromene-3-carboxylate
CID 14887955
(2S,3R)-3-bromo-2-methyl-2,3-dihydrochromen-4-one
CID 15266075
(2R,3R)-2-hydroxy-3-methyl-2,3-dihydrochromen-4-one
CID 7177147
(4S,5S)-4-benzoyl-5-methyloxolan-2-one
CID 99865015
4-oxo-2-(trifluoromethyl)-2,3-dihydrochromene-3-carboxylic acid
CID 54301153
(1R,9R,17R)-17-benzoyl-1-methyl-8-oxatetracyclo[7.7.1.02,7.010,15]heptadeca-2,4,6,10,12,14-hexaen-16-one
CID 139048215
(2R,3R)-3-methyl-2-phenyl-2,3-dihydrochromen-4-one
CID 12753183
3-(2-hydroxyacetyl)-2-phenyl-2,3-dihydrochromen-4-one
CID 174476724
2,2-dimethyl-3-(3-oxo-3-phenylpropyl)-3H-chromen-4-one
CID 23465628
methyl 3-methyl-4-oxo-2,3-dihydrochromene-2-carboxylate
CID 135026819
2-[(3-oxo-1-benzofuran-2-yl)amino]acetic acid
CID 162972312
2-(5-methylfuran-2-yl)-3-(thiophene-2-carbonyl)-2,3-dihydrochromen-4-one
CID 142757058

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-2-methyl-2,3-dihydrochromen-4-one?
The IUPAC name of 3-benzoyl-2-methyl-2,3-dihydrochromen-4-one (CID 3420665) is 3-benzoyl-2-methyl-2,3-dihydrochromen-4-one.
What is the SMILES notation for 3-benzoyl-2-methyl-2,3-dihydrochromen-4-one?
The canonical SMILES for 3-benzoyl-2-methyl-2,3-dihydrochromen-4-one is CC1Oc2ccccc2C(=O)C1C(=O)c1ccccc1.
What is the InChIKey of 3-benzoyl-2-methyl-2,3-dihydrochromen-4-one?
The InChIKey is ZTPYASARXBWIQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14O3/c1-11-15(16(18)12-7-3-2-4-8-12)17(19)13-9-5-6-10-14(13)20-11/h2-11,15H,1H3.
What are the key properties of 3-benzoyl-2-methyl-2,3-dihydrochromen-4-one?
3-benzoyl-2-methyl-2,3-dihydrochromen-4-one has a molecular weight of 266.30 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-2-methyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 3420665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).