3-methyl-2-[8-(4-methylcyclohex-2-ene-1-carbonyl)oxynaphthalen-1-yl]benzoic acid

C26H24O4 — CID 122505339

IUPAC3-methyl-2-[8-(4-methylcyclohex-2-ene-1-carbonyl)oxynaphthalen-1-yl]benzoic acid
SMILESCc1cccc(C(=O)O)c1-c1cccc2cccc(OC(=O)C3C=CC(C)CC3)c12
InChIInChI=1S/C26H24O4/c1-16-12-14-19(15-13-16)26(29)30-22-11-5-8-18-7-4-9-20(24(18)22)23-17(2)6-3-10-21(23)25(27)28/h3-12,14,16,19H,13,15H2,1-2H3,(H,27,28)
InChIKeyVGIYUSYJLJZJHB-UHFFFAOYSA-N
MW400.47 g/mol
LogP6.02
Rot. Bonds4

About 3-methyl-2-[8-(4-methylcyclohex-2-ene-1-carbonyl)oxynaphthalen-1-yl]benzoic acid

3-methyl-2-[8-(4-methylcyclohex-2-ene-1-carbonyl)oxynaphthalen-1-yl]benzoic acid (PubChem CID 122505339) has the molecular formula C26H24O4 and a molecular weight of 400.47 g/mol. Its IUPAC name is 3-methyl-2-[8-(4-methylcyclohex-2-ene-1-carbonyl)oxynaphthalen-1-yl]benzoic acid.

Molecular Properties

Compound Name3-methyl-2-[8-(4-methylcyclohex-2-ene-1-carbonyl)oxynaphthalen-1-yl]benzoic acid
PubChem CID122505339
Molecular FormulaC26H24O4
Molecular Weight400.47 g/mol
Exact Mass400.17
IUPAC Name3-methyl-2-[8-(4-methylcyclohex-2-ene-1-carbonyl)oxynaphthalen-1-yl]benzoic acid
SMILESCc1cccc(C(=O)O)c1-c1cccc2cccc(OC(=O)C3C=CC(C)CC3)c12
InChIInChI=1S/C26H24O4/c1-16-12-14-19(15-13-16)26(29)30-22-11-5-8-18-7-4-9-20(24(18)22)23-17(2)6-3-10-21(23)25(27)28/h3-12,14,16,19H,13,15H2,1-2H3,(H,27,28)
InChIKeyVGIYUSYJLJZJHB-UHFFFAOYSA-N
XLogP6.02
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.47
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-2-[8-(3-methylcyclohex-3-ene-1-carbonyl)oxynaphthalen-1-yl]benzoic acid
CID 122505312
3-methyl-2-[8-(3-methylcyclohexanecarbonyl)oxynaphthalen-1-yl]benzoic acid
CID 122505301
2-O-ethyl 3-O-[8-(8-methoxynaphthalen-1-yl)naphthalen-1-yl] bicyclo[2.2.1]hept-5-ene-2,3-dicarboxylate
CID 102090614
8-(8-formyloxynaphthalen-1-yl)naphthalene-1-carboxylic acid
CID 167424646
2-amino-3-(2,6-dimethylphenyl)benzoic acid
CID 70207656
3-methyl-2-[2-(trifluoromethyl)phenyl]benzoic acid
CID 67230455
2-(2-carbamoyl-6-methylphenyl)benzoic acid
CID 170993072
2-[8-(cyclohexene-1-carbonyloxy)naphthalen-1-yl]-4-methylbenzoic acid
CID 122505336
2-[2-(bromomethyl)phenyl]-3-methylbenzoic acid
CID 68554769
[8-(4-methylphenyl)naphthalen-1-yl] 3-methylcyclohexene-1-carboxylate
CID 141367267
3-(3-carboxy-2-methylphenyl)-2-methylbenzoic acid
CID 22140374
benzene;naphthalene-1,8-dicarboxylic acid
CID 174823001

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[8-(4-methylcyclohex-2-ene-1-carbonyl)oxynaphthalen-1-yl]benzoic acid?
The IUPAC name of 3-methyl-2-[8-(4-methylcyclohex-2-ene-1-carbonyl)oxynaphthalen-1-yl]benzoic acid (CID 122505339) is 3-methyl-2-[8-(4-methylcyclohex-2-ene-1-carbonyl)oxynaphthalen-1-yl]benzoic acid.
What is the SMILES notation for 3-methyl-2-[8-(4-methylcyclohex-2-ene-1-carbonyl)oxynaphthalen-1-yl]benzoic acid?
The canonical SMILES for 3-methyl-2-[8-(4-methylcyclohex-2-ene-1-carbonyl)oxynaphthalen-1-yl]benzoic acid is Cc1cccc(C(=O)O)c1-c1cccc2cccc(OC(=O)C3C=CC(C)CC3)c12.
What is the InChIKey of 3-methyl-2-[8-(4-methylcyclohex-2-ene-1-carbonyl)oxynaphthalen-1-yl]benzoic acid?
The InChIKey is VGIYUSYJLJZJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24O4/c1-16-12-14-19(15-13-16)26(29)30-22-11-5-8-18-7-4-9-20(24(18)22)23-17(2)6-3-10-21(23)25(27)28/h3-12,14,16,19H,13,15H2,1-2H3,(H,27,28).
What are the key properties of 3-methyl-2-[8-(4-methylcyclohex-2-ene-1-carbonyl)oxynaphthalen-1-yl]benzoic acid?
3-methyl-2-[8-(4-methylcyclohex-2-ene-1-carbonyl)oxynaphthalen-1-yl]benzoic acid has a molecular weight of 400.47 g/mol, XLogP of 6.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[8-(4-methylcyclohex-2-ene-1-carbonyl)oxynaphthalen-1-yl]benzoic acid is sourced from PubChem (CID 122505339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).