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

C31H28O3 — CID 21217156

IUPACmethyl 4-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3cc4c(cc3c2)C(c2ccc(OC)cc2)=CCC4(C)C)cc1
InChIInChI=1S/C31H28O3/c1-31(2)16-15-27(21-11-13-26(33-3)14-12-21)28-18-25-17-23(9-10-24(25)19-29(28)31)20-5-7-22(8-6-20)30(32)34-4/h5-15,17-19H,16H2,1-4H3
InChIKeyUYSDBRLNAOBLAY-UHFFFAOYSA-N
MW448.56 g/mol
LogP7.41
Rot. Bonds4

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

methyl 4-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate (PubChem CID 21217156) has the molecular formula C31H28O3 and a molecular weight of 448.56 g/mol. Its IUPAC name is methyl 4-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate
PubChem CID21217156
Molecular FormulaC31H28O3
Molecular Weight448.56 g/mol
Exact Mass448.20
IUPAC Namemethyl 4-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2ccc3cc4c(cc3c2)C(c2ccc(OC)cc2)=CCC4(C)C)cc1
InChIInChI=1S/C31H28O3/c1-31(2)16-15-27(21-11-13-26(33-3)14-12-21)28-18-25-17-23(9-10-24(25)19-29(28)31)20-5-7-22(8-6-20)30(32)34-4/h5-15,17-19H,16H2,1-4H3
InChIKeyUYSDBRLNAOBLAY-UHFFFAOYSA-N
XLogP7.41
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.56
LogP ≤ 57.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Related Compounds

methyl 4-[8-(4-acetyloxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate
CID 21217171
methyl 4-[8-(3,3-dimethylbut-1-ynyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate
CID 21217163
methyl 4-(5,5-dimethyl-8-oxo-6,7-dihydroanthracen-2-yl)benzoate
CID 21217157
4-[5,5-dimethyl-8-(4-methylphenyl)-6H-naphthalene-2-carbonyl]oxybenzoic acid
CID 22323786
methyl 4-[2-acetyl-4-(4-methoxyphenyl)phenyl]benzoate
CID 146165919
iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
methyl 6-[5-(4-methoxyphenyl)thiophen-2-yl]naphthalene-2-carboxylate
CID 69360767
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
methyl 4-(7-methoxy-1-oxidoquinolin-1-ium-3-yl)benzoate
CID 67974256
methyl 6-(3,4-dihydroxyphenyl)naphthalene-2-carboxylate
CID 122191871
methyl 4-[4-(4-methoxyphenoxy)phenoxy]benzoate
CID 10315855
4-[7-(1-adamantyl)-6-methoxycarbonylnaphthalen-2-yl]benzoic acid
CID 19598124

Frequently Asked Questions

What is the IUPAC name of methyl 4-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate?
The IUPAC name of methyl 4-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate (CID 21217156) is methyl 4-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate.
What is the SMILES notation for methyl 4-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate?
The canonical SMILES for methyl 4-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate is COC(=O)c1ccc(-c2ccc3cc4c(cc3c2)C(c2ccc(OC)cc2)=CCC4(C)C)cc1.
What is the InChIKey of methyl 4-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate?
The InChIKey is UYSDBRLNAOBLAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28O3/c1-31(2)16-15-27(21-11-13-26(33-3)14-12-21)28-18-25-17-23(9-10-24(25)19-29(28)31)20-5-7-22(8-6-20)30(32)34-4/h5-15,17-19H,16H2,1-4H3.
What are the key properties of methyl 4-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate?
methyl 4-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate has a molecular weight of 448.56 g/mol, XLogP of 7.41, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[8-(4-methoxyphenyl)-5,5-dimethyl-6H-anthracen-2-yl]benzoate is sourced from PubChem (CID 21217156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).