2-methyl-2-phenyl-3,4-dihydrobenzo[h]chromene-5,6-dione

C20H16O3 — CID 11722562

IUPAC2-methyl-2-phenyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILESCC1(c2ccccc2)CCC2=C(O1)c1ccccc1C(=O)C2=O
InChIInChI=1S/C20H16O3/c1-20(13-7-3-2-4-8-13)12-11-16-18(22)17(21)14-9-5-6-10-15(14)19(16)23-20/h2-10H,11-12H2,1H3
InChIKeyNIQCRSHOBPZURY-UHFFFAOYSA-N
MW304.35 g/mol
LogP3.89
Rot. Bonds1

About 2-methyl-2-phenyl-3,4-dihydrobenzo[h]chromene-5,6-dione

2-methyl-2-phenyl-3,4-dihydrobenzo[h]chromene-5,6-dione (PubChem CID 11722562) has the molecular formula C20H16O3 and a molecular weight of 304.35 g/mol. Its IUPAC name is 2-methyl-2-phenyl-3,4-dihydrobenzo[h]chromene-5,6-dione.

Molecular Properties

Compound Name2-methyl-2-phenyl-3,4-dihydrobenzo[h]chromene-5,6-dione
PubChem CID11722562
Molecular FormulaC20H16O3
Molecular Weight304.35 g/mol
Exact Mass304.11
IUPAC Name2-methyl-2-phenyl-3,4-dihydrobenzo[h]chromene-5,6-dione
SMILESCC1(c2ccccc2)CCC2=C(O1)c1ccccc1C(=O)C2=O
InChIInChI=1S/C20H16O3/c1-20(13-7-3-2-4-8-13)12-11-16-18(22)17(21)14-9-5-6-10-15(14)19(16)23-20/h2-10H,11-12H2,1H3
InChIKeyNIQCRSHOBPZURY-UHFFFAOYSA-N
XLogP3.89
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Beta-Lapachone
CID 3885
Xyloidone
CID 72734
Mansonone F
CID 94304
NAPHTHO(1,8-bc)PYRAN-7,8-DIONE, 6,9-DIMETHYL-3-(4-METHYL-3-PENTENYL)-
CID 57525
3-Benzyl-4-hydroxynaphthalene-1,2-dione
CID 263529
3-Phenyl-1H-2-benzopyran-1-one
CID 334102
Q 22 2,3-Dihydro-2-(1-methylethenyl)naphtho(1,2-B)furan-4,5-dione
CID 4301570
4-Ethoxynaphthalene-1,2-dione
CID 343759
Mansonone E
CID 94303
Bis(methylcyclohexyl) phthalate
CID 3034464
Ethyl 2-benzoylbenzoate
CID 221768
(3R)-Dunnione, (rel)-
CID 53322969

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-phenyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The IUPAC name of 2-methyl-2-phenyl-3,4-dihydrobenzo[h]chromene-5,6-dione (CID 11722562) is 2-methyl-2-phenyl-3,4-dihydrobenzo[h]chromene-5,6-dione.
What is the SMILES notation for 2-methyl-2-phenyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The canonical SMILES for 2-methyl-2-phenyl-3,4-dihydrobenzo[h]chromene-5,6-dione is CC1(c2ccccc2)CCC2=C(O1)c1ccccc1C(=O)C2=O.
What is the InChIKey of 2-methyl-2-phenyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
The InChIKey is NIQCRSHOBPZURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16O3/c1-20(13-7-3-2-4-8-13)12-11-16-18(22)17(21)14-9-5-6-10-15(14)19(16)23-20/h2-10H,11-12H2,1H3.
What are the key properties of 2-methyl-2-phenyl-3,4-dihydrobenzo[h]chromene-5,6-dione?
2-methyl-2-phenyl-3,4-dihydrobenzo[h]chromene-5,6-dione has a molecular weight of 304.35 g/mol, XLogP of 3.89, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-phenyl-3,4-dihydrobenzo[h]chromene-5,6-dione is sourced from PubChem (CID 11722562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).