methyl 4-[8-(4-acetyloxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate

C32H28O4 — CID 21217171

IUPACmethyl 4-[8-(4-acetyloxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3cc4c(cc3c2)C(c2ccc(OC(C)=O)cc2)=CCC4(C)C)cc1
InChIInChI=1S/C32H28O4/c1-20(33)36-27-13-11-22(12-14-27)28-15-16-32(2,3)30-19-25-10-9-24(17-26(25)18-29(28)30)21-5-7-23(8-6-21)31(34)35-4/h5-15,17-19H,16H2,1-4H3
InChIKeyQYNPENKCRRZAPQ-UHFFFAOYSA-N
MW476.57 g/mol
LogP7.33
Rot. Bonds4

About methyl 4-[8-(4-acetyloxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate

methyl 4-[8-(4-acetyloxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate (PubChem CID 21217171) has the molecular formula C32H28O4 and a molecular weight of 476.57 g/mol. Its IUPAC name is methyl 4-[8-(4-acetyloxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[8-(4-acetyloxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate
PubChem CID21217171
Molecular FormulaC32H28O4
Molecular Weight476.57 g/mol
Exact Mass476.20
IUPAC Namemethyl 4-[8-(4-acetyloxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3cc4c(cc3c2)C(c2ccc(OC(C)=O)cc2)=CCC4(C)C)cc1
InChIInChI=1S/C32H28O4/c1-20(33)36-27-13-11-22(12-14-27)28-15-16-32(2,3)30-19-25-10-9-24(17-26(25)18-29(28)30)21-5-7-23(8-6-21)31(34)35-4/h5-15,17-19H,16H2,1-4H3
InChIKeyQYNPENKCRRZAPQ-UHFFFAOYSA-N
XLogP7.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.57
LogP ≤ 57.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl 4-[8-(4-acetyloxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate 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

methyl 4-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate
CID 21217156
methyl 4-(5,5-dimethyl-8-oxo-6,7-dihydroanthracen-2-yl)benzoate
CID 21217157
methyl 4-[8-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate
CID 21217163
4-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]oxybenzoic acid
CID 22323786
[4-(4-acetyloxyphenyl)phenyl] 4-methoxybenzoate
CID 166041764
4-[7-(1-adamantyl)-6-methoxycarbonylnaphthalen-2-yl]benzoic acid
CID 19598124
[4-(4-methoxycarbonylphenyl)phenyl] 3,5-diacetylbenzoate
CID 54412495
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973
methyl 4-[2-acetyl-4-(4-methoxyphenyl)phenyl]benzoate
CID 146165919
methyl 6-(3,4-dihydroxyphenyl)naphthalene-2-carboxylate
CID 122191871
methyl 4-[7-(1-adamantyl)-6-(1-methoxyethoxymethoxy)naphthalen-2-yl]benzoate
CID 22000353
[4-(4-acetyloxyphenyl)phenyl] 4-hydroxybenzoate
CID 143452404

Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-(4-acetyloxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate?
The IUPAC name of methyl 4-[8-(4-acetyloxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate (CID 21217171) is methyl 4-[8-(4-acetyloxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate.
What is the SMILES notation for methyl 4-[8-(4-acetyloxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate?
The canonical SMILES for methyl 4-[8-(4-acetyloxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate is COC(=O)c1ccc(-c2ccc3cc4c(cc3c2)C(c2ccc(OC(C)=O)cc2)=CCC4(C)C)cc1.
What is the InChIKey of methyl 4-[8-(4-acetyloxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate?
The InChIKey is QYNPENKCRRZAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28O4/c1-20(33)36-27-13-11-22(12-14-27)28-15-16-32(2,3)30-19-25-10-9-24(17-26(25)18-29(28)30)21-5-7-23(8-6-21)31(34)35-4/h5-15,17-19H,16H2,1-4H3.
What are the key properties of methyl 4-[8-(4-acetyloxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate?
methyl 4-[8-(4-acetyloxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate has a molecular weight of 476.57 g/mol, XLogP of 7.33, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-(4-acetyloxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate is sourced from PubChem (CID 21217171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).