1-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)heptan-3-one

C21H24O3 — CID 154714518

IUPAC1-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)heptan-3-one
SMILESCCCCC(=O)CC(c1ccc(C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H24O3/c1-3-4-5-18(22)13-19(16-8-6-15(2)7-9-16)17-10-11-20-21(12-17)24-14-23-20/h6-12,19H,3-5,13-14H2,1-2H3
InChIKeyZMVCRDJYPJDSLF-UHFFFAOYSA-N
MW324.42 g/mol
LogP5.01
Rot. Bonds7

About 1-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)heptan-3-one

1-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)heptan-3-one (PubChem CID 154714518) has the molecular formula C21H24O3 and a molecular weight of 324.42 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)heptan-3-one.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)heptan-3-one
PubChem CID154714518
Molecular FormulaC21H24O3
Molecular Weight324.42 g/mol
Exact Mass324.17
IUPAC Name1-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)heptan-3-one
SMILESCCCCC(=O)CC(c1ccc(C)cc1)c1ccc2c(c1)OCO2
InChIInChI=1S/C21H24O3/c1-3-4-5-18(22)13-19(16-8-6-15(2)7-9-16)17-10-11-20-21(12-17)24-14-23-20/h6-12,19H,3-5,13-14H2,1-2H3
InChIKeyZMVCRDJYPJDSLF-UHFFFAOYSA-N
XLogP5.01
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.42
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)heptan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(1,3-benzodioxol-5-yl)heptan-3-one
CID 167436498
(3R)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400241
3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 45248528
(3S)-3-(1,3-benzodioxol-5-yl)-N-methyl-3-phenylpropanamide
CID 26400238
3-(1,3-benzodioxol-5-yl)butanoic acid
CID 43211318
2-(1,3-benzodioxol-5-yl)-3-(2,4,6-trimethylphenyl)propanoic acid
CID 91665097
3-(1,3-benzodioxol-5-yl)-N-tert-butyl-3-phenylpropanamide
CID 45243758
(4S)-4-(1,3-benzodioxol-5-yl)nonanoyl chloride
CID 102048256
4-(1,3-benzodioxol-5-yl)-3-(butylamino)-4-hydroxybutanoic acid
CID 82348766
ethyl (2R,3R)-3-(1,3-benzodioxol-5-yl)-2-methylbutanoate
CID 167140833
3-(1,3-benzodioxol-5-yl)-3-(dimethylamino)propanoic acid
CID 64528353
4-(1,3-benzodioxol-5-yl)hexan-2-one
CID 11172048

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)heptan-3-one?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)heptan-3-one (CID 154714518) is 1-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)heptan-3-one.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)heptan-3-one?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)heptan-3-one is CCCCC(=O)CC(c1ccc(C)cc1)c1ccc2c(c1)OCO2.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)heptan-3-one?
The InChIKey is ZMVCRDJYPJDSLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24O3/c1-3-4-5-18(22)13-19(16-8-6-15(2)7-9-16)17-10-11-20-21(12-17)24-14-23-20/h6-12,19H,3-5,13-14H2,1-2H3.
What are the key properties of 1-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)heptan-3-one?
1-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)heptan-3-one has a molecular weight of 324.42 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-1-(4-methylphenyl)heptan-3-one is sourced from PubChem (CID 154714518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).