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

C30H22O8 — CID 71093182

IUPAC5-[4-[2-[4-(3,5-dicarboxyphenyl)phenyl]ethyl]phenyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2ccc(CCc3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)cc3)cc2)c1
InChIInChI=1S/C30H22O8/c31-27(32)23-11-21(12-24(15-23)28(33)34)19-7-3-17(4-8-19)1-2-18-5-9-20(10-6-18)22-13-25(29(35)36)16-26(14-22)30(37)38/h3-16H,1-2H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyQXIYHTFLXDMPLA-UHFFFAOYSA-N
MW510.50 g/mol
LogP5.60
Rot. Bonds9

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

5-[4-[2-[4-(3,5-dicarboxyphenyl)phenyl]ethyl]phenyl]benzene-1,3-dicarboxylic acid (PubChem CID 71093182) has the molecular formula C30H22O8 and a molecular weight of 510.50 g/mol. Its IUPAC name is 5-[4-[2-[4-(3,5-dicarboxyphenyl)phenyl]ethyl]phenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[4-[2-[4-(3,5-dicarboxyphenyl)phenyl]ethyl]phenyl]benzene-1,3-dicarboxylic acid
PubChem CID71093182
Molecular FormulaC30H22O8
Molecular Weight510.50 g/mol
Exact Mass510.13
IUPAC Name5-[4-[2-[4-(3,5-dicarboxyphenyl)phenyl]ethyl]phenyl]benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(-c2ccc(CCc3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)cc3)cc2)c1
InChIInChI=1S/C30H22O8/c31-27(32)23-11-21(12-24(15-23)28(33)34)19-7-3-17(4-8-19)1-2-18-5-9-20(10-6-18)22-13-25(29(35)36)16-26(14-22)30(37)38/h3-16H,1-2H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38)
InChIKeyQXIYHTFLXDMPLA-UHFFFAOYSA-N
XLogP5.60
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.50
LogP ≤ 55.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

benzene;5-(3,5-dicarboxyphenyl)benzene-1,3-dicarboxylic acid
CID 175078023
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
3-amino-5-[4-(hydroxymethyl)phenyl]benzoic acid
CID 53225367
3-nitro-5-(4-propylphenyl)benzoic acid
CID 115512454
5-[4-[3,8,9-tris[4-(3,5-dicarboxyphenyl)phenyl]tetracen-2-yl]phenyl]benzene-1,3-dicarboxylic acid
CID 132571494
3-[4-(carboxymethyl)phenyl]-5-fluorobenzoic acid
CID 70699869
5-[2-(4-methoxyphenyl)ethyl]benzene-1,3-dicarboxylic acid
CID 174499523
3-(4-butylphenyl)benzoic acid
CID 2757303
3-(4-fluorophenyl)-5-propylbenzoic acid
CID 69063865
5-[6-(3,5-dicarboxyphenyl)anthracen-2-yl]benzene-1,3-dicarboxylic acid
CID 102105468
4-[4-[4-(4-methylphenyl)butyl]phenyl]benzoic acid
CID 67375612
4-[2-[4-[2-(4-hydroxyphenyl)ethyl]phenyl]ethyl]benzoic acid
CID 171715405

Frequently Asked Questions

What is the IUPAC name of 5-[4-[2-[4-(3,5-dicarboxyphenyl)phenyl]ethyl]phenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[4-[2-[4-(3,5-dicarboxyphenyl)phenyl]ethyl]phenyl]benzene-1,3-dicarboxylic acid (CID 71093182) is 5-[4-[2-[4-(3,5-dicarboxyphenyl)phenyl]ethyl]phenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[4-[2-[4-(3,5-dicarboxyphenyl)phenyl]ethyl]phenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[4-[2-[4-(3,5-dicarboxyphenyl)phenyl]ethyl]phenyl]benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(-c2ccc(CCc3ccc(-c4cc(C(=O)O)cc(C(=O)O)c4)cc3)cc2)c1.
What is the InChIKey of 5-[4-[2-[4-(3,5-dicarboxyphenyl)phenyl]ethyl]phenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is QXIYHTFLXDMPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22O8/c31-27(32)23-11-21(12-24(15-23)28(33)34)19-7-3-17(4-8-19)1-2-18-5-9-20(10-6-18)22-13-25(29(35)36)16-26(14-22)30(37)38/h3-16H,1-2H2,(H,31,32)(H,33,34)(H,35,36)(H,37,38).
What are the key properties of 5-[4-[2-[4-(3,5-dicarboxyphenyl)phenyl]ethyl]phenyl]benzene-1,3-dicarboxylic acid?
5-[4-[2-[4-(3,5-dicarboxyphenyl)phenyl]ethyl]phenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 510.50 g/mol, XLogP of 5.60, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[2-[4-(3,5-dicarboxyphenyl)phenyl]ethyl]phenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 71093182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).