4-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]oxybenzoic acid

C27H24O4 — CID 22323786

IUPAC4-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]oxybenzoic acid
SMILESCc1ccc(C2=CCC(C)(C)c3ccc(C(=O)Oc4ccc(C(=O)O)cc4)cc32)cc1
InChIInChI=1S/C27H24O4/c1-17-4-6-18(7-5-17)22-14-15-27(2,3)24-13-10-20(16-23(22)24)26(30)31-21-11-8-19(9-12-21)25(28)29/h4-14,16H,15H2,1-3H3,(H,28,29)
InChIKeyPAVKSKOYSFEBFP-UHFFFAOYSA-N
MW412.49 g/mol
LogP6.03
Rot. Bonds4

About 4-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]oxybenzoic acid

4-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]oxybenzoic acid (PubChem CID 22323786) has the molecular formula C27H24O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 4-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]oxybenzoic acid.

Molecular Properties

Compound Name4-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]oxybenzoic acid
PubChem CID22323786
Molecular FormulaC27H24O4
Molecular Weight412.49 g/mol
Exact Mass412.17
IUPAC Name4-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]oxybenzoic acid
SMILESCc1ccc(C2=CCC(C)(C)c3ccc(C(=O)Oc4ccc(C(=O)O)cc4)cc32)cc1
InChIInChI=1S/C27H24O4/c1-17-4-6-18(7-5-17)22-14-15-27(2,3)24-13-10-20(16-23(22)24)26(30)31-21-11-8-19(9-12-21)25(28)29/h4-14,16H,15H2,1-3H3,(H,28,29)
InChIKeyPAVKSKOYSFEBFP-UHFFFAOYSA-N
XLogP6.03
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.49
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]oxybenzoic 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

4-[1-[5,5-dimethyl-8-(3-methylphenyl)-6H-naphthalen-2-yl]ethenyl]benzoic acid
CID 70148737
4-[3-[8,8-dimethyl-5-(4-methylphenyl)-7H-naphthalen-2-yl]-3-oxoprop-1-enyl]benzoic acid
CID 54296652
2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethenyl benzoate
CID 67553733
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoyl]benzoic acid
CID 15485314
4-[(5,5-dimethyl-8-phenyl-6H-naphthalen-2-yl)carbamoylamino]benzoic acid
CID 177372379
methyl 4-[8-(4-acetyloxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate
CID 21217171
4-[(5,5-dimethyl-8-pyrimidin-5-yl-6H-naphthalene-2-carbonyl)amino]benzoic acid
CID 15837819
methyl 4-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate
CID 21217156
octyl 4-[2-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalen-2-yl]ethynyl]benzoate
CID 59073970
4-[[8-(furan-3-yl)-5,5-dimethyl-6H-naphthalene-2-carbonyl]amino]benzoic acid
CID 15837821
[4-(4-methylphenyl)phenyl] 4-methylbenzoate
CID 3092081
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898

Frequently Asked Questions

What is the IUPAC name of 4-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]oxybenzoic acid?
The IUPAC name of 4-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]oxybenzoic acid (CID 22323786) is 4-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]oxybenzoic acid.
What is the SMILES notation for 4-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]oxybenzoic acid?
The canonical SMILES for 4-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]oxybenzoic acid is Cc1ccc(C2=CCC(C)(C)c3ccc(C(=O)Oc4ccc(C(=O)O)cc4)cc32)cc1.
What is the InChIKey of 4-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]oxybenzoic acid?
The InChIKey is PAVKSKOYSFEBFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24O4/c1-17-4-6-18(7-5-17)22-14-15-27(2,3)24-13-10-20(16-23(22)24)26(30)31-21-11-8-19(9-12-21)25(28)29/h4-14,16H,15H2,1-3H3,(H,28,29).
What are the key properties of 4-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]oxybenzoic acid?
4-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]oxybenzoic acid has a molecular weight of 412.49 g/mol, XLogP of 6.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]oxybenzoic acid is sourced from PubChem (CID 22323786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).