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

C22H15NO8 — CID 132581806

IUPAC5-[3-amino-4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
SMILESNc1cc(-c2cc(C(=O)O)cc(C(=O)O)c2)ccc1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C22H15NO8/c23-18-9-10(11-3-13(19(24)25)7-14(4-11)20(26)27)1-2-17(18)12-5-15(21(28)29)8-16(6-12)22(30)31/h1-9H,23H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31)
InChIKeyPUZBJBMUFJIHTL-UHFFFAOYSA-N
MW421.36 g/mol
LogP3.40
Rot. Bonds6

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

5-[3-amino-4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid (PubChem CID 132581806) has the molecular formula C22H15NO8 and a molecular weight of 421.36 g/mol. Its IUPAC name is 5-[3-amino-4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-[3-amino-4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
PubChem CID132581806
Molecular FormulaC22H15NO8
Molecular Weight421.36 g/mol
Exact Mass421.08
IUPAC Name5-[3-amino-4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid
SMILESNc1cc(-c2cc(C(=O)O)cc(C(=O)O)c2)ccc1-c1cc(C(=O)O)cc(C(=O)O)c1
InChIInChI=1S/C22H15NO8/c23-18-9-10(11-3-13(19(24)25)7-14(4-11)20(26)27)1-2-17(18)12-5-15(21(28)29)8-16(6-12)22(30)31/h1-9H,23H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31)
InChIKeyPUZBJBMUFJIHTL-UHFFFAOYSA-N
XLogP3.40
TPSA175.22 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.36
LogP ≤ 53.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

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
5-[7-(3,5-dicarboxyphenyl)-9H-fluoren-2-yl]benzene-1,3-dicarboxylic acid
CID 102202263
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
5-[6-(3,5-dicarboxyphenyl)anthracen-2-yl]benzene-1,3-dicarboxylic acid
CID 102105468
5-(6-amino-2-carboxy-3-pyridinyl)benzene-1,3-dicarboxylic acid
CID 53229622
5-[4-[3,8,9-tris[4-(3,5-dicarboxyphenyl)phenyl]tetracen-2-yl]phenyl]benzene-1,3-dicarboxylic acid
CID 132571494
6-methylazulene-2-carboxylic acid
CID 57055895
3-amino-4-[3-(4-carboxyphenyl)-5-(trifluoromethoxy)phenyl]benzoic acid
CID 175730003
5-[5-amino-3-(3,5-dicarboxyphenyl)-2-methylphenyl]benzene-1,3-dicarboxylic acid
CID 170899747
5-[4-[2-[4-(3,5-dicarboxyphenyl)phenyl]ethyl]phenyl]benzene-1,3-dicarboxylic acid
CID 71093182
5-(2-fluoro-4-hydroxyphenyl)benzene-1,3-dicarboxylic acid
CID 53219708

Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-[3-amino-4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid (CID 132581806) is 5-[3-amino-4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-[3-amino-4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-[3-amino-4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid is Nc1cc(-c2cc(C(=O)O)cc(C(=O)O)c2)ccc1-c1cc(C(=O)O)cc(C(=O)O)c1.
What is the InChIKey of 5-[3-amino-4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid?
The InChIKey is PUZBJBMUFJIHTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO8/c23-18-9-10(11-3-13(19(24)25)7-14(4-11)20(26)27)1-2-17(18)12-5-15(21(28)29)8-16(6-12)22(30)31/h1-9H,23H2,(H,24,25)(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 5-[3-amino-4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid?
5-[3-amino-4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid has a molecular weight of 421.36 g/mol, XLogP of 3.40, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-4-(3,5-dicarboxyphenyl)phenyl]benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 132581806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).