4,6-bis[(2,3,4,5-tetramethylphenyl)methyl]benzene-1,3-dicarboxylic acid

C30H34O4 — CID 23586556

IUPAC4,6-bis[(2,3,4,5-tetramethylphenyl)methyl]benzene-1,3-dicarboxylic acid
SMILESCc1cc(Cc2cc(Cc3cc(C)c(C)c(C)c3C)c(C(=O)O)cc2C(=O)O)c(C)c(C)c1C
InChIInChI=1S/C30H34O4/c1-15-9-23(21(7)19(5)17(15)3)11-25-13-26(28(30(33)34)14-27(25)29(31)32)12-24-10-16(2)18(4)20(6)22(24)8/h9-10,13-14H,11-12H2,1-8H3,(H,31,32)(H,33,34)
InChIKeyUGQCBOVPKFJMPE-UHFFFAOYSA-N
MW458.60 g/mol
LogP6.73
Rot. Bonds6

About 4,6-bis[(2,3,4,5-tetramethylphenyl)methyl]benzene-1,3-dicarboxylic acid

4,6-bis[(2,3,4,5-tetramethylphenyl)methyl]benzene-1,3-dicarboxylic acid (PubChem CID 23586556) has the molecular formula C30H34O4 and a molecular weight of 458.60 g/mol. Its IUPAC name is 4,6-bis[(2,3,4,5-tetramethylphenyl)methyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name4,6-bis[(2,3,4,5-tetramethylphenyl)methyl]benzene-1,3-dicarboxylic acid
PubChem CID23586556
Molecular FormulaC30H34O4
Molecular Weight458.60 g/mol
Exact Mass458.25
IUPAC Name4,6-bis[(2,3,4,5-tetramethylphenyl)methyl]benzene-1,3-dicarboxylic acid
SMILESCc1cc(Cc2cc(Cc3cc(C)c(C)c(C)c3C)c(C(=O)O)cc2C(=O)O)c(C)c(C)c1C
InChIInChI=1S/C30H34O4/c1-15-9-23(21(7)19(5)17(15)3)11-25-13-26(28(30(33)34)14-27(25)29(31)32)12-24-10-16(2)18(4)20(6)22(24)8/h9-10,13-14H,11-12H2,1-8H3,(H,31,32)(H,33,34)
InChIKeyUGQCBOVPKFJMPE-UHFFFAOYSA-N
XLogP6.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 56.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4,6-bis[(4-methylphenyl)methyl]benzene-1,3-dicarboxylic acid
CID 22269445
2-benzylbenzoic acid;1-iodo-2,3,4,5-tetramethylbenzene
CID 123134202
4,6-bis(2,3,4,5-tetramethylbenzoyl)benzene-1,3-dicarboxylic acid
CID 23586555
4-[(4-hydroxy-2,3,5-trimethylphenyl)methyl]-2,3,6-trimethylphenol;phenol
CID 22601831
2-bromo-3,4-dimethylbenzoic acid
CID 20520739
1,2,3,4-tetramethyl-5-[2-(2,3,4,5-tetramethylphenyl)ethyl]benzene
CID 19828908
3-fluoro-2,4,5-trimethylbenzoic acid
CID 21472508
2-amino-3,4,5-trimethylbenzoic acid
CID 22633906
CID 162313209
CID 162313209
4,6-bis(2-hydroxyethyl)benzene-1,3-dicarboxylic acid
CID 139624390
4,6-dibutylbenzene-1,3-dicarboxylic acid
CID 139637590
2-bromobenzene-1,3-dicarboxylic acid;2-bromo-1,3-dimethylbenzene
CID 167562654

Frequently Asked Questions

What is the IUPAC name of 4,6-bis[(2,3,4,5-tetramethylphenyl)methyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 4,6-bis[(2,3,4,5-tetramethylphenyl)methyl]benzene-1,3-dicarboxylic acid (CID 23586556) is 4,6-bis[(2,3,4,5-tetramethylphenyl)methyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 4,6-bis[(2,3,4,5-tetramethylphenyl)methyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 4,6-bis[(2,3,4,5-tetramethylphenyl)methyl]benzene-1,3-dicarboxylic acid is Cc1cc(Cc2cc(Cc3cc(C)c(C)c(C)c3C)c(C(=O)O)cc2C(=O)O)c(C)c(C)c1C.
What is the InChIKey of 4,6-bis[(2,3,4,5-tetramethylphenyl)methyl]benzene-1,3-dicarboxylic acid?
The InChIKey is UGQCBOVPKFJMPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34O4/c1-15-9-23(21(7)19(5)17(15)3)11-25-13-26(28(30(33)34)14-27(25)29(31)32)12-24-10-16(2)18(4)20(6)22(24)8/h9-10,13-14H,11-12H2,1-8H3,(H,31,32)(H,33,34).
What are the key properties of 4,6-bis[(2,3,4,5-tetramethylphenyl)methyl]benzene-1,3-dicarboxylic acid?
4,6-bis[(2,3,4,5-tetramethylphenyl)methyl]benzene-1,3-dicarboxylic acid has a molecular weight of 458.60 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis[(2,3,4,5-tetramethylphenyl)methyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 23586556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).