methyl 2-[4-[4-(2-methoxycarbonyl-3,4,5,6-tetramethylphenyl)phenyl]phenyl]-3,4,5,6-tetramethylbenzoate

C36H38O4 — CID 135017080

IUPACmethyl 2-[4-[4-(2-methoxycarbonyl-3,4,5,6-tetramethylphenyl)phenyl]phenyl]-3,4,5,6-tetramethylbenzoate
SMILESCOC(=O)c1c(C)c(C)c(C)c(C)c1-c1ccc(-c2ccc(-c3c(C)c(C)c(C)c(C)c3C(=O)OC)cc2)cc1
InChIInChI=1S/C36H38O4/c1-19-21(3)25(7)33(35(37)39-9)31(23(19)5)29-15-11-27(12-16-29)28-13-17-30(18-14-28)32-24(6)20(2)22(4)26(8)34(32)36(38)40-10/h11-18H,1-10H3
InChIKeyYJVNZAOKAWFLEK-UHFFFAOYSA-N
MW534.70 g/mol
LogP8.73
Rot. Bonds5

About methyl 2-[4-[4-(2-methoxycarbonyl-3,4,5,6-tetramethylphenyl)phenyl]phenyl]-3,4,5,6-tetramethylbenzoate

methyl 2-[4-[4-(2-methoxycarbonyl-3,4,5,6-tetramethylphenyl)phenyl]phenyl]-3,4,5,6-tetramethylbenzoate (PubChem CID 135017080) has the molecular formula C36H38O4 and a molecular weight of 534.70 g/mol. Its IUPAC name is methyl 2-[4-[4-(2-methoxycarbonyl-3,4,5,6-tetramethylphenyl)phenyl]phenyl]-3,4,5,6-tetramethylbenzoate.

Molecular Properties

Compound Namemethyl 2-[4-[4-(2-methoxycarbonyl-3,4,5,6-tetramethylphenyl)phenyl]phenyl]-3,4,5,6-tetramethylbenzoate
PubChem CID135017080
Molecular FormulaC36H38O4
Molecular Weight534.70 g/mol
Exact Mass534.28
IUPAC Namemethyl 2-[4-[4-(2-methoxycarbonyl-3,4,5,6-tetramethylphenyl)phenyl]phenyl]-3,4,5,6-tetramethylbenzoate
SMILESCOC(=O)c1c(C)c(C)c(C)c(C)c1-c1ccc(-c2ccc(-c3c(C)c(C)c(C)c(C)c3C(=O)OC)cc2)cc1
InChIInChI=1S/C36H38O4/c1-19-21(3)25(7)33(35(37)39-9)31(23(19)5)29-15-11-27(12-16-29)28-13-17-30(18-14-28)32-24(6)20(2)22(4)26(8)34(32)36(38)40-10/h11-18H,1-10H3
InChIKeyYJVNZAOKAWFLEK-UHFFFAOYSA-N
XLogP8.73
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.70
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[4-[4-(2-methoxycarbonyl-3,4,5,6-tetramethylphenyl)phenyl]phenyl]-3,4,5,6-tetramethylbenzoate with MolForge

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Related Compounds

Dimethyl 4,4'-biphenyldicarboxylate
CID 13099
Dimethyl-2,6-naphthalenedicarboxylate
CID 61225
Zinc naphthenate
CID 13879901
Methyl 2-naphthoate
CID 137605
3,4,9,10-Perylenetetracarboxylic dianhydride
CID 67191
4-Phenyl-1H,3H-naphtho(1,8-cd)pyran-1,3-dione
CID 11818168
4-(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-anthracenyl)benzoic acid
CID 119342
Ethyl-p-((E)-2-(5,6,7,8-tetrahydro-5,5,8,8-tetramethyl-2-naphthyl)-1-propenyl)benzoate
CID 6437076
Methyl 4-biphenylcarboxylate
CID 69757
1,1'-Binaphthyl-2,2'-dicarboxylic acid
CID 2810167
Cobaltous 2-naphthenic acid
CID 14048876
2,4,6-Trimethylbenzoic acid methyl ester
CID 519982

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[4-(2-methoxycarbonyl-3,4,5,6-tetramethylphenyl)phenyl]phenyl]-3,4,5,6-tetramethylbenzoate?
The IUPAC name of methyl 2-[4-[4-(2-methoxycarbonyl-3,4,5,6-tetramethylphenyl)phenyl]phenyl]-3,4,5,6-tetramethylbenzoate (CID 135017080) is methyl 2-[4-[4-(2-methoxycarbonyl-3,4,5,6-tetramethylphenyl)phenyl]phenyl]-3,4,5,6-tetramethylbenzoate.
What is the SMILES notation for methyl 2-[4-[4-(2-methoxycarbonyl-3,4,5,6-tetramethylphenyl)phenyl]phenyl]-3,4,5,6-tetramethylbenzoate?
The canonical SMILES for methyl 2-[4-[4-(2-methoxycarbonyl-3,4,5,6-tetramethylphenyl)phenyl]phenyl]-3,4,5,6-tetramethylbenzoate is COC(=O)c1c(C)c(C)c(C)c(C)c1-c1ccc(-c2ccc(-c3c(C)c(C)c(C)c(C)c3C(=O)OC)cc2)cc1.
What is the InChIKey of methyl 2-[4-[4-(2-methoxycarbonyl-3,4,5,6-tetramethylphenyl)phenyl]phenyl]-3,4,5,6-tetramethylbenzoate?
The InChIKey is YJVNZAOKAWFLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H38O4/c1-19-21(3)25(7)33(35(37)39-9)31(23(19)5)29-15-11-27(12-16-29)28-13-17-30(18-14-28)32-24(6)20(2)22(4)26(8)34(32)36(38)40-10/h11-18H,1-10H3.
What are the key properties of methyl 2-[4-[4-(2-methoxycarbonyl-3,4,5,6-tetramethylphenyl)phenyl]phenyl]-3,4,5,6-tetramethylbenzoate?
methyl 2-[4-[4-(2-methoxycarbonyl-3,4,5,6-tetramethylphenyl)phenyl]phenyl]-3,4,5,6-tetramethylbenzoate has a molecular weight of 534.70 g/mol, XLogP of 8.73, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[4-(2-methoxycarbonyl-3,4,5,6-tetramethylphenyl)phenyl]phenyl]-3,4,5,6-tetramethylbenzoate is sourced from PubChem (CID 135017080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).