2-(2,3-dimethylphenyl)anthracene-1-carboxylic acid

C23H18O2 — CID 88768650

IUPAC2-(2,3-dimethylphenyl)anthracene-1-carboxylic acid
SMILESCc1cccc(-c2ccc3cc4ccccc4cc3c2C(=O)O)c1C
InChIInChI=1S/C23H18O2/c1-14-6-5-9-19(15(14)2)20-11-10-18-12-16-7-3-4-8-17(16)13-21(18)22(20)23(24)25/h3-13H,1-2H3,(H,24,25)
InChIKeyJBZFSELEQAKXQD-UHFFFAOYSA-N
MW326.40 g/mol
LogP5.98
Rot. Bonds2

About 2-(2,3-dimethylphenyl)anthracene-1-carboxylic acid

2-(2,3-dimethylphenyl)anthracene-1-carboxylic acid (PubChem CID 88768650) has the molecular formula C23H18O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 2-(2,3-dimethylphenyl)anthracene-1-carboxylic acid.

Molecular Properties

Compound Name2-(2,3-dimethylphenyl)anthracene-1-carboxylic acid
PubChem CID88768650
Molecular FormulaC23H18O2
Molecular Weight326.40 g/mol
Exact Mass326.13
IUPAC Name2-(2,3-dimethylphenyl)anthracene-1-carboxylic acid
SMILESCc1cccc(-c2ccc3cc4ccccc4cc3c2C(=O)O)c1C
InChIInChI=1S/C23H18O2/c1-14-6-5-9-19(15(14)2)20-11-10-18-12-16-7-3-4-8-17(16)13-21(18)22(20)23(24)25/h3-13H,1-2H3,(H,24,25)
InChIKeyJBZFSELEQAKXQD-UHFFFAOYSA-N
XLogP5.98
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500326.40
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

2-butylanthracene-1-carboxylic acid
CID 14598495
1-hydroxy-3-(2-methylphenyl)naphthalene-2-carboxylic acid
CID 67376724
2,3-dimethylazulene-1-carboxylic acid
CID 54352550
1-(2,3-dimethylphenyl)phenanthrene
CID 175838627
1-(2,6-dimethylphenyl)pentacene
CID 163989342
pentacene-2,6-dicarboxylic acid
CID 88551135
5-bromo-2-(2,3-dimethylphenyl)benzoic acid
CID 114032340
3-methyl-2-tetracen-5-ylbenzoic acid
CID 90199258
carbonic acid;1,2-dimethyl-3-phenylbenzene
CID 67785413
azane;2-(2,3-dimethylphenyl)naphthalene
CID 175360237
1,2-dimethyl-3-(2-phenylphenyl)benzene
CID 54215466
5-anthracen-1-ylbenzene-1,3-dicarboxylic acid
CID 175006474

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dimethylphenyl)anthracene-1-carboxylic acid?
The IUPAC name of 2-(2,3-dimethylphenyl)anthracene-1-carboxylic acid (CID 88768650) is 2-(2,3-dimethylphenyl)anthracene-1-carboxylic acid.
What is the SMILES notation for 2-(2,3-dimethylphenyl)anthracene-1-carboxylic acid?
The canonical SMILES for 2-(2,3-dimethylphenyl)anthracene-1-carboxylic acid is Cc1cccc(-c2ccc3cc4ccccc4cc3c2C(=O)O)c1C.
What is the InChIKey of 2-(2,3-dimethylphenyl)anthracene-1-carboxylic acid?
The InChIKey is JBZFSELEQAKXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18O2/c1-14-6-5-9-19(15(14)2)20-11-10-18-12-16-7-3-4-8-17(16)13-21(18)22(20)23(24)25/h3-13H,1-2H3,(H,24,25).
What are the key properties of 2-(2,3-dimethylphenyl)anthracene-1-carboxylic acid?
2-(2,3-dimethylphenyl)anthracene-1-carboxylic acid has a molecular weight of 326.40 g/mol, XLogP of 5.98, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dimethylphenyl)anthracene-1-carboxylic acid is sourced from PubChem (CID 88768650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).