2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone

C22H16O4 — CID 159306695

IUPAC2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone
SMILESO=C(Cc1cc2c(cc1C(=O)c1ccccc1)OCO2)c1ccccc1
InChIInChI=1S/C22H16O4/c23-19(15-7-3-1-4-8-15)11-17-12-20-21(26-14-25-20)13-18(17)22(24)16-9-5-2-6-10-16/h1-10,12-13H,11,14H2
InChIKeyLBZVTGKWMADTLO-UHFFFAOYSA-N
MW344.37 g/mol
LogP4.07
Rot. Bonds5

About 2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone

2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone (PubChem CID 159306695) has the molecular formula C22H16O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone
PubChem CID159306695
Molecular FormulaC22H16O4
Molecular Weight344.37 g/mol
Exact Mass344.10
IUPAC Name2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone
SMILESO=C(Cc1cc2c(cc1C(=O)c1ccccc1)OCO2)c1ccccc1
InChIInChI=1S/C22H16O4/c23-19(15-7-3-1-4-8-15)11-17-12-20-21(26-14-25-20)13-18(17)22(24)16-9-5-2-6-10-16/h1-10,12-13H,11,14H2
InChIKeyLBZVTGKWMADTLO-UHFFFAOYSA-N
XLogP4.07
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[6-(4-methylbenzoyl)-1,3-benzodioxol-5-yl]acetic acid
CID 22679082
phenyl-[6-(2-thiomorpholin-4-ylethyl)-1,3-benzodioxol-5-yl]methanone
CID 174985373
(6-anilino-1,3-benzodioxol-5-yl)-phenylmethanone
CID 102171188
(Z)-3-(6-benzoyl-1,3-benzodioxol-5-yl)-2-phenylbut-2-enal
CID 141321573
(3-aminophenyl)-(6-methyl-1,3-benzodioxol-5-yl)methanone
CID 116917269
ethyl 2-(1,3-benzodioxole-5-carbonyl)benzoate
CID 132515397
[6-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-1,3-benzodioxol-5-yl]-(4-methoxyphenyl)methanone
CID 22679088
[4-(1,3-benzodioxol-5-yl)-3,5-dihydroxyphenyl]-phenylmethanone
CID 162666599
1-(6-amino-1,3-benzodioxol-5-yl)-2-phenylethanone
CID 11608549
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-benzoylbenzamide
CID 17491004
1,3-benzodioxole-5,6-dicarboxylic acid
CID 610879
1,3-benzodioxol-5-ylmethyl-[2-(2-benzoylanilino)-2-oxoethyl]azanium
CID 2351373

Frequently Asked Questions

What is the IUPAC name of 2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone?
The IUPAC name of 2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone (CID 159306695) is 2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone.
What is the SMILES notation for 2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone?
The canonical SMILES for 2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone is O=C(Cc1cc2c(cc1C(=O)c1ccccc1)OCO2)c1ccccc1.
What is the InChIKey of 2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone?
The InChIKey is LBZVTGKWMADTLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16O4/c23-19(15-7-3-1-4-8-15)11-17-12-20-21(26-14-25-20)13-18(17)22(24)16-9-5-2-6-10-16/h1-10,12-13H,11,14H2.
What are the key properties of 2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone?
2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone has a molecular weight of 344.37 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-benzoyl-1,3-benzodioxol-5-yl)-1-phenylethanone is sourced from PubChem (CID 159306695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).