5-[4-[4-(3,5-dicarboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzene-1,3-dicarboxylic acid

C32H26O8 — CID 172907958

IUPAC5-[4-[4-(3,5-dicarboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzene-1,3-dicarboxylic acid
SMILESCc1cc(-c2cc(C)c(-c3cc(C(=O)O)cc(C(=O)O)c3)cc2C)c(C)cc1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C32H26O8/c1-15-7-27(17(3)5-25(15)19-9-21(29(33)34)13-22(10-19)30(35)36)28-8-16(2)26(6-18(28)4)20-11-23(31(37)38)14-24(12-20)32(39)40/h5-14H,1-4H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyKHEPTWAVWVOSDX-UHFFFAOYSA-N
MW538.55 g/mol
LogP6.71
Rot. Bonds7

About 5-[4-[4-(3,5-dicarboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzene-1,3-dicarboxylic acid

5-[4-[4-(3,5-dicarboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzene-1,3-dicarboxylic acid (PubChem CID 172907958) has the molecular formula C32H26O8 and a molecular weight of 538.55 g/mol. Its IUPAC name is 5-[4-[4-(3,5-dicarboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[4-[4-(3,5-dicarboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzene-1,3-dicarboxylic acid
PubChem CID172907958
Molecular FormulaC32H26O8
Molecular Weight538.55 g/mol
Exact Mass538.16
IUPAC Name5-[4-[4-(3,5-dicarboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzene-1,3-dicarboxylic acid
SMILESCc1cc(-c2cc(C)c(-c3cc(C(=O)O)cc(C(=O)O)c3)cc2C)c(C)cc1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C32H26O8/c1-15-7-27(17(3)5-25(15)19-9-21(29(33)34)13-22(10-19)30(35)36)28-8-16(2)26(6-18(28)4)20-11-23(31(37)38)14-24(12-20)32(39)40/h5-14H,1-4H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40)
InChIKeyKHEPTWAVWVOSDX-UHFFFAOYSA-N
XLogP6.71
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 56.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 5-[4-[4-(3,5-dicarboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzene-1,3-dicarboxylic acid with MolForge

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Related Compounds

3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid
CID 115512505
4-[2,5-dimethyl-4-(4-methylphenyl)phenyl]benzoic acid
CID 154692263
5-[4-[4-(3,5-dicarboxyphenyl)-3,5-dimethylphenyl]-2,6-dimethylphenyl]benzene-1,3-dicarboxylic acid
CID 118103007
5-[5-amino-3-(3,5-dicarboxyphenyl)-2-methylphenyl]benzene-1,3-dicarboxylic acid
CID 170899747
5-[3-[3,5-bis[3,5-bis(3,5-dicarboxyphenyl)phenyl]phenyl]-5-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 102363703
benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
CID 175078023
4-[4-[2,5-dimethyl-4-[3,6,8-tris[4-[4-(4-carboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]pyren-1-yl]phenyl]-2,5-dimethylphenyl]benzoic acid
CID 155457779
5-(2-carboxyphenyl)benzene-1,3-dicarboxylic acid
CID 53218447
6-methylazulene-2-carboxylic acid
CID 57055895
5-[2-amino-5-[4-amino-3,5-bis(3,5-dicarboxyphenyl)phenyl]-3-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
CID 132838127
azane;benzene-1,3,5-tricarboxylic acid
CID 172833509
benzene-1,3,5-tricarboxylic acid;vanadium
CID 166458102

Frequently Asked Questions

What is the IUPAC name of 5-[4-[4-(3,5-dicarboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[4-[4-(3,5-dicarboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzene-1,3-dicarboxylic acid (CID 172907958) is 5-[4-[4-(3,5-dicarboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[4-[4-(3,5-dicarboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[4-[4-(3,5-dicarboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzene-1,3-dicarboxylic acid is Cc1cc(-c2cc(C)c(-c3cc(C(=O)O)cc(C(=O)O)c3)cc2C)c(C)cc1-c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[4-[4-(3,5-dicarboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is KHEPTWAVWVOSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H26O8/c1-15-7-27(17(3)5-25(15)19-9-21(29(33)34)13-22(10-19)30(35)36)28-8-16(2)26(6-18(28)4)20-11-23(31(37)38)14-24(12-20)32(39)40/h5-14H,1-4H3,(H,33,34)(H,35,36)(H,37,38)(H,39,40).
What are the key properties of 5-[4-[4-(3,5-dicarboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzene-1,3-dicarboxylic acid?
5-[4-[4-(3,5-dicarboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 538.55 g/mol, XLogP of 6.71, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[4-(3,5-dicarboxyphenyl)-2,5-dimethylphenyl]-2,5-dimethylphenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 172907958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).