2-phenyl-4a,5-dihydrochromene-3,4-dione

C15H12O3 — CID 67065449

IUPAC2-phenyl-4a,5-dihydrochromene-3,4-dione
SMILESO=C1C(=O)C(c2ccccc2)OC2=CC=CCC12
InChIInChI=1S/C15H12O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-7,9,11,15H,8H2
InChIKeyBQMNIVDBWOJYRF-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.36
Rot. Bonds1

About 2-phenyl-4a,5-dihydrochromene-3,4-dione

2-phenyl-4a,5-dihydrochromene-3,4-dione (PubChem CID 67065449) has the molecular formula C15H12O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-phenyl-4a,5-dihydrochromene-3,4-dione.

Molecular Properties

Compound Name2-phenyl-4a,5-dihydrochromene-3,4-dione
PubChem CID67065449
Molecular FormulaC15H12O3
Molecular Weight240.26 g/mol
Exact Mass240.08
IUPAC Name2-phenyl-4a,5-dihydrochromene-3,4-dione
SMILESO=C1C(=O)C(c2ccccc2)OC2=CC=CCC12
InChIInChI=1S/C15H12O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-7,9,11,15H,8H2
InChIKeyBQMNIVDBWOJYRF-UHFFFAOYSA-N
XLogP2.36
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

3-(4-oxo-2-phenyl-2,3,4a,5-tetrahydrochromen-3-yl)-2-phenylchromen-4-one
CID 151547631
3-methyl-2-phenyl-2,3,3a,4-tetrahydro-1-benzofuran
CID 146679888
(3R,6S)-3,6-diphenyl-1,4-dioxane-2,5-dione
CID 101432934
(3R,6R)-3,6-diphenyl-1,4-dioxane-2,5-dione
CID 101432935
9a,10-dihydro-1H-acridin-9-one
CID 18616822
4,5-dihydroxy-2-phenyl-4a,5-dihydro-4H-chromen-3-one
CID 174742399
5-phenyl-3-(triphenyl-λ5-phosphanylidene)oxolane-2,4-dione
CID 102146134
1,4-diphenyl-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-3,6-dione
CID 13310359
2-benzyl-2-phenyl-4a,5-dihydro-3H-chromen-4-one
CID 155668174
10-hydroxy-9a,10-dihydro-1H-anthracen-9-one
CID 163837296
(2R)-4-methyl-3-[(2R)-4-methyl-5-oxo-2-phenyl-2H-furan-3-yl]-2-phenyl-2H-furan-5-one
CID 102397882
(4S)-4-phenyloxolane-2,3-dione
CID 129383036

Frequently Asked Questions

What is the IUPAC name of 2-phenyl-4a,5-dihydrochromene-3,4-dione?
The IUPAC name of 2-phenyl-4a,5-dihydrochromene-3,4-dione (CID 67065449) is 2-phenyl-4a,5-dihydrochromene-3,4-dione.
What is the SMILES notation for 2-phenyl-4a,5-dihydrochromene-3,4-dione?
The canonical SMILES for 2-phenyl-4a,5-dihydrochromene-3,4-dione is O=C1C(=O)C(c2ccccc2)OC2=CC=CCC12.
What is the InChIKey of 2-phenyl-4a,5-dihydrochromene-3,4-dione?
The InChIKey is BQMNIVDBWOJYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3/c16-13-11-8-4-5-9-12(11)18-15(14(13)17)10-6-2-1-3-7-10/h1-7,9,11,15H,8H2.
What are the key properties of 2-phenyl-4a,5-dihydrochromene-3,4-dione?
2-phenyl-4a,5-dihydrochromene-3,4-dione has a molecular weight of 240.26 g/mol, XLogP of 2.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyl-4a,5-dihydrochromene-3,4-dione is sourced from PubChem (CID 67065449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).