3-(2-chlorobenzoyl)-2-methylazulene-1-carboxylic acid

C19H13ClO3 — CID 139771641

IUPAC3-(2-chlorobenzoyl)-2-methylazulene-1-carboxylic acid
SMILESCc1c(C(=O)O)c2cccccc-2c1C(=O)c1ccccc1Cl
InChIInChI=1S/C19H13ClO3/c1-11-16(18(21)14-9-5-6-10-15(14)20)12-7-3-2-4-8-13(12)17(11)19(22)23/h2-10H,1H3,(H,22,23)
InChIKeyOQOLBAROQRHKMV-UHFFFAOYSA-N
MW324.76 g/mol
LogP4.68
Rot. Bonds3

About 3-(2-chlorobenzoyl)-2-methylazulene-1-carboxylic acid

3-(2-chlorobenzoyl)-2-methylazulene-1-carboxylic acid (PubChem CID 139771641) has the molecular formula C19H13ClO3 and a molecular weight of 324.76 g/mol. Its IUPAC name is 3-(2-chlorobenzoyl)-2-methylazulene-1-carboxylic acid.

Molecular Properties

Compound Name3-(2-chlorobenzoyl)-2-methylazulene-1-carboxylic acid
PubChem CID139771641
Molecular FormulaC19H13ClO3
Molecular Weight324.76 g/mol
Exact Mass324.06
IUPAC Name3-(2-chlorobenzoyl)-2-methylazulene-1-carboxylic acid
SMILESCc1c(C(=O)O)c2cccccc-2c1C(=O)c1ccccc1Cl
InChIInChI=1S/C19H13ClO3/c1-11-16(18(21)14-9-5-6-10-15(14)20)12-7-3-2-4-8-13(12)17(11)19(22)23/h2-10H,1H3,(H,22,23)
InChIKeyOQOLBAROQRHKMV-UHFFFAOYSA-N
XLogP4.68
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.76
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(2-chlorophenyl)-(2,3,4,5,6-pentamethylphenyl)methanone
CID 43159787
2,3-dimethylazulene-1-carboxylic acid
CID 54352550
3-benzoyl-2-methyl-6-propan-2-ylazulene-1-carboxylic acid
CID 139771660
[4-(2-chlorobenzoyl)-3,5-dimethylphenyl]-(2-chlorophenyl)methanone
CID 25138990
2-chloro-6-(2-chlorophenyl)benzoic acid
CID 53225809
3-(2,3-dichlorophenyl)-2-methylbenzoic acid
CID 53227646
(2-amino-4,5-dimethylthiophen-3-yl)-(2-chlorophenyl)methanone
CID 859637
3-chlorophthalic acid;phthalic acid
CID 174649164
2-chloro-6-(2,3,4,5-tetramethyl-6-phenylphenyl)benzoic acid
CID 175136983
(2-chlorophenyl)-phenylmethanone;diphenylmethanone
CID 157388336
(2-chlorophenyl)-(5-methyl-2,4-diphenylfuran-3-yl)methanone
CID 134835220
2-amino-4-(3-chloro-2-methylphenyl)pyridine-3-carboxylic acid
CID 21484036

Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorobenzoyl)-2-methylazulene-1-carboxylic acid?
The IUPAC name of 3-(2-chlorobenzoyl)-2-methylazulene-1-carboxylic acid (CID 139771641) is 3-(2-chlorobenzoyl)-2-methylazulene-1-carboxylic acid.
What is the SMILES notation for 3-(2-chlorobenzoyl)-2-methylazulene-1-carboxylic acid?
The canonical SMILES for 3-(2-chlorobenzoyl)-2-methylazulene-1-carboxylic acid is Cc1c(C(=O)O)c2cccccc-2c1C(=O)c1ccccc1Cl.
What is the InChIKey of 3-(2-chlorobenzoyl)-2-methylazulene-1-carboxylic acid?
The InChIKey is OQOLBAROQRHKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClO3/c1-11-16(18(21)14-9-5-6-10-15(14)20)12-7-3-2-4-8-13(12)17(11)19(22)23/h2-10H,1H3,(H,22,23).
What are the key properties of 3-(2-chlorobenzoyl)-2-methylazulene-1-carboxylic acid?
3-(2-chlorobenzoyl)-2-methylazulene-1-carboxylic acid has a molecular weight of 324.76 g/mol, XLogP of 4.68, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorobenzoyl)-2-methylazulene-1-carboxylic acid is sourced from PubChem (CID 139771641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).