3-benzoyl-2-methyl-6-propan-2-ylazulene-1-carboxylic acid

C22H20O3 — CID 139771660

IUPAC3-benzoyl-2-methyl-6-propan-2-ylazulene-1-carboxylic acid
SMILESCc1c(C(=O)O)c2ccc(C(C)C)ccc-2c1C(=O)c1ccccc1
InChIInChI=1S/C22H20O3/c1-13(2)15-9-11-17-18(12-10-15)20(22(24)25)14(3)19(17)21(23)16-7-5-4-6-8-16/h4-13H,1-3H3,(H,24,25)
InChIKeyLJKJZGVXONJDDY-UHFFFAOYSA-N
MW332.40 g/mol
LogP5.15
Rot. Bonds4

About 3-benzoyl-2-methyl-6-propan-2-ylazulene-1-carboxylic acid

3-benzoyl-2-methyl-6-propan-2-ylazulene-1-carboxylic acid (PubChem CID 139771660) has the molecular formula C22H20O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 3-benzoyl-2-methyl-6-propan-2-ylazulene-1-carboxylic acid.

Molecular Properties

Compound Name3-benzoyl-2-methyl-6-propan-2-ylazulene-1-carboxylic acid
PubChem CID139771660
Molecular FormulaC22H20O3
Molecular Weight332.40 g/mol
Exact Mass332.14
IUPAC Name3-benzoyl-2-methyl-6-propan-2-ylazulene-1-carboxylic acid
SMILESCc1c(C(=O)O)c2ccc(C(C)C)ccc-2c1C(=O)c1ccccc1
InChIInChI=1S/C22H20O3/c1-13(2)15-9-11-17-18(12-10-15)20(22(24)25)14(3)19(17)21(23)16-7-5-4-6-8-16/h4-13H,1-3H3,(H,24,25)
InChIKeyLJKJZGVXONJDDY-UHFFFAOYSA-N
XLogP5.15
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500332.40
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-benzoyl-2-methyl-6-propan-2-ylazulene-1-carboxylic acid 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

3-(2-chlorobenzoyl)-2-methylazulene-1-carboxylic acid
CID 139771641
2,3-dimethylazulene-1-carboxylic acid
CID 54352550
3-benzoyl-2,4,6-trimethylbenzoic acid
CID 90027498
phenyl-[2-[4-(4-propan-2-ylbenzoyl)piperazine-1-carbonyl]phenyl]methanone
CID 38031441
2-hydroxy-1-phenyl-2-(4-propan-2-ylphenyl)ethanone
CID 23513084
potassium 1-phenyl-3-(4-propan-2-ylphenyl)propane-1,3-dione
CID 56948149
[2,5-di(propan-2-yl)phenyl]-phenylmethanone
CID 165349442
copper 4-propan-2-ylbenzoic acid
CID 54605006
4-propan-2-ylbenzoic acid;hydrochloride
CID 70157848
1-methyl-4-propan-2-ylbenzene;4-propan-2-ylbenzoic acid
CID 143857654
acetic acid;cumene
CID 172767405
(3-propan-2-ylphenyl)-(4-propan-2-ylphenyl)methanone
CID 170780602

Frequently Asked Questions

What is the IUPAC name of 3-benzoyl-2-methyl-6-propan-2-ylazulene-1-carboxylic acid?
The IUPAC name of 3-benzoyl-2-methyl-6-propan-2-ylazulene-1-carboxylic acid (CID 139771660) is 3-benzoyl-2-methyl-6-propan-2-ylazulene-1-carboxylic acid.
What is the SMILES notation for 3-benzoyl-2-methyl-6-propan-2-ylazulene-1-carboxylic acid?
The canonical SMILES for 3-benzoyl-2-methyl-6-propan-2-ylazulene-1-carboxylic acid is Cc1c(C(=O)O)c2ccc(C(C)C)ccc-2c1C(=O)c1ccccc1.
What is the InChIKey of 3-benzoyl-2-methyl-6-propan-2-ylazulene-1-carboxylic acid?
The InChIKey is LJKJZGVXONJDDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20O3/c1-13(2)15-9-11-17-18(12-10-15)20(22(24)25)14(3)19(17)21(23)16-7-5-4-6-8-16/h4-13H,1-3H3,(H,24,25).
What are the key properties of 3-benzoyl-2-methyl-6-propan-2-ylazulene-1-carboxylic acid?
3-benzoyl-2-methyl-6-propan-2-ylazulene-1-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 5.15, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzoyl-2-methyl-6-propan-2-ylazulene-1-carboxylic acid is sourced from PubChem (CID 139771660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).