4-(4-carboxyphenyl)-2,3,5,6-tetramethylbenzoic acid;methyl 4-(4-methoxycarbonylphenyl)benzoate

C34H32O8 — CID 159517517

IUPAC4-(4-carboxyphenyl)-2,3,5,6-tetramethylbenzoic acid;methyl 4-(4-methoxycarbonylphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)OC)cc2)cc1.Cc1c(C)c(-c2ccc(C(=O)O)cc2)c(C)c(C)c1C(=O)O
InChIInChI=1S/C18H18O4.C16H14O4/c1-9-11(3)16(18(21)22)12(4)10(2)15(9)13-5-7-14(8-6-13)17(19)20;1-19-15(17)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(18)20-2/h5-8H,1-4H3,(H,19,20)(H,21,22);3-10H,1-2H3
InChIKeyMBJVVOOZVAMSIT-UHFFFAOYSA-N
MW568.62 g/mol
LogP6.91
Rot. Bonds6

About 4-(4-carboxyphenyl)-2,3,5,6-tetramethylbenzoic acid;methyl 4-(4-methoxycarbonylphenyl)benzoate

4-(4-carboxyphenyl)-2,3,5,6-tetramethylbenzoic acid;methyl 4-(4-methoxycarbonylphenyl)benzoate (PubChem CID 159517517) has the molecular formula C34H32O8 and a molecular weight of 568.62 g/mol. Its IUPAC name is 4-(4-carboxyphenyl)-2,3,5,6-tetramethylbenzoic acid;methyl 4-(4-methoxycarbonylphenyl)benzoate.

Molecular Properties

Compound Name4-(4-carboxyphenyl)-2,3,5,6-tetramethylbenzoic acid;methyl 4-(4-methoxycarbonylphenyl)benzoate
PubChem CID159517517
Molecular FormulaC34H32O8
Molecular Weight568.62 g/mol
Exact Mass568.21
IUPAC Name4-(4-carboxyphenyl)-2,3,5,6-tetramethylbenzoic acid;methyl 4-(4-methoxycarbonylphenyl)benzoate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)OC)cc2)cc1.Cc1c(C)c(-c2ccc(C(=O)O)cc2)c(C)c(C)c1C(=O)O
InChIInChI=1S/C18H18O4.C16H14O4/c1-9-11(3)16(18(21)22)12(4)10(2)15(9)13-5-7-14(8-6-13)17(19)20;1-19-15(17)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(18)20-2/h5-8H,1-4H3,(H,19,20)(H,21,22);3-10H,1-2H3
InChIKeyMBJVVOOZVAMSIT-UHFFFAOYSA-N
XLogP6.91
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.62
LogP ≤ 56.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-carboxyphenyl)-2,3,5,6-tetramethylbenzoic acid;methyl 4-(4-methoxycarbonylphenyl)benzoate?
The IUPAC name of 4-(4-carboxyphenyl)-2,3,5,6-tetramethylbenzoic acid;methyl 4-(4-methoxycarbonylphenyl)benzoate (CID 159517517) is 4-(4-carboxyphenyl)-2,3,5,6-tetramethylbenzoic acid;methyl 4-(4-methoxycarbonylphenyl)benzoate.
What is the SMILES notation for 4-(4-carboxyphenyl)-2,3,5,6-tetramethylbenzoic acid;methyl 4-(4-methoxycarbonylphenyl)benzoate?
The canonical SMILES for 4-(4-carboxyphenyl)-2,3,5,6-tetramethylbenzoic acid;methyl 4-(4-methoxycarbonylphenyl)benzoate is COC(=O)c1ccc(-c2ccc(C(=O)OC)cc2)cc1.Cc1c(C)c(-c2ccc(C(=O)O)cc2)c(C)c(C)c1C(=O)O.
What is the InChIKey of 4-(4-carboxyphenyl)-2,3,5,6-tetramethylbenzoic acid;methyl 4-(4-methoxycarbonylphenyl)benzoate?
The InChIKey is MBJVVOOZVAMSIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O4.C16H14O4/c1-9-11(3)16(18(21)22)12(4)10(2)15(9)13-5-7-14(8-6-13)17(19)20;1-19-15(17)13-7-3-11(4-8-13)12-5-9-14(10-6-12)16(18)20-2/h5-8H,1-4H3,(H,19,20)(H,21,22);3-10H,1-2H3.
What are the key properties of 4-(4-carboxyphenyl)-2,3,5,6-tetramethylbenzoic acid;methyl 4-(4-methoxycarbonylphenyl)benzoate?
4-(4-carboxyphenyl)-2,3,5,6-tetramethylbenzoic acid;methyl 4-(4-methoxycarbonylphenyl)benzoate has a molecular weight of 568.62 g/mol, XLogP of 6.91, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-carboxyphenyl)-2,3,5,6-tetramethylbenzoic acid;methyl 4-(4-methoxycarbonylphenyl)benzoate is sourced from PubChem (CID 159517517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).