4-[(3,4-dicarboxyphenyl)diazenyl]phthalic acid;3-[(2,3-dicarboxyphenyl)methyl]phthalic acid

C33H22N2O16 — CID 87859075

IUPAC4-[(3,4-dicarboxyphenyl)diazenyl]phthalic acid;3-[(2,3-dicarboxyphenyl)methyl]phthalic acid
SMILESO=C(O)c1ccc(/N=N/c2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O.O=C(O)c1cccc(Cc2cccc(C(=O)O)c2C(=O)O)c1C(=O)O
InChIInChI=1S/C17H12O8.C16H10N2O8/c18-14(19)10-5-1-3-8(12(10)16(22)23)7-9-4-2-6-11(15(20)21)13(9)17(24)25;19-13(20)9-3-1-7(5-11(9)15(23)24)17-18-8-2-4-10(14(21)22)12(6-8)16(25)26/h1-6H,7H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25);1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/b;18-17+
InChIKeyALCCMQVOQNNAKY-XRISSZCKSA-N
MW702.54 g/mol
LogP4.97
Rot. Bonds12

About 4-[(3,4-dicarboxyphenyl)diazenyl]phthalic acid;3-[(2,3-dicarboxyphenyl)methyl]phthalic acid

4-[(3,4-dicarboxyphenyl)diazenyl]phthalic acid;3-[(2,3-dicarboxyphenyl)methyl]phthalic acid (PubChem CID 87859075) has the molecular formula C33H22N2O16 and a molecular weight of 702.54 g/mol. Its IUPAC name is 4-[(3,4-dicarboxyphenyl)diazenyl]phthalic acid;3-[(2,3-dicarboxyphenyl)methyl]phthalic acid.

Molecular Properties

Compound Name4-[(3,4-dicarboxyphenyl)diazenyl]phthalic acid;3-[(2,3-dicarboxyphenyl)methyl]phthalic acid
PubChem CID87859075
Molecular FormulaC33H22N2O16
Molecular Weight702.54 g/mol
Exact Mass702.10
IUPAC Name4-[(3,4-dicarboxyphenyl)diazenyl]phthalic acid;3-[(2,3-dicarboxyphenyl)methyl]phthalic acid
SMILESO=C(O)c1ccc(/N=N/c2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O.O=C(O)c1cccc(Cc2cccc(C(=O)O)c2C(=O)O)c1C(=O)O
InChIInChI=1S/C17H12O8.C16H10N2O8/c18-14(19)10-5-1-3-8(12(10)16(22)23)7-9-4-2-6-11(15(20)21)13(9)17(24)25;19-13(20)9-3-1-7(5-11(9)15(23)24)17-18-8-2-4-10(14(21)22)12(6-8)16(25)26/h1-6H,7H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25);1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/b;18-17+
InChIKeyALCCMQVOQNNAKY-XRISSZCKSA-N
XLogP4.97
TPSA323.12 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.54
LogP ≤ 54.97
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

3-[(2,3-dicarboxyphenyl)methyl]phthalic acid;4-[(3,4-dicarboxyphenyl)methyl]phthalic acid
CID 158991172
3-propylphthalic acid;4-propylphthalic acid
CID 159854909
4-[(3-carboxy-4-hydroxy-5-methylphenyl)diazenyl]phthalic acid
CID 174516752
sodium 2,3-dicarboxybenzoate
CID 166682302
benzene-1,2,4,5-tetracarboxylic acid;phthalic acid
CID 174433443
benzene-1,2,4-tricarboxylic acid;3-(2,3-dicarboxybenzoyl)phthalic acid
CID 166709208
4-[(4-carboxy-3-chlorophenyl)diazenyl]-2-chlorobenzoic acid
CID 21276031
barium(2+);benzene-1,2,3-tricarboxylic acid;hydride
CID 174613618
potassium;benzene-1,2,3-tricarboxylic acid;hydride
CID 174768168
CID 86730690
CID 86730690
3-butylphthalic acid;hydrate
CID 174841186
4-[2-(3,4-dicarboxyphenyl)iminohydrazinyl]phthalic acid
CID 146651558

Frequently Asked Questions

What is the IUPAC name of 4-[(3,4-dicarboxyphenyl)diazenyl]phthalic acid;3-[(2,3-dicarboxyphenyl)methyl]phthalic acid?
The IUPAC name of 4-[(3,4-dicarboxyphenyl)diazenyl]phthalic acid;3-[(2,3-dicarboxyphenyl)methyl]phthalic acid (CID 87859075) is 4-[(3,4-dicarboxyphenyl)diazenyl]phthalic acid;3-[(2,3-dicarboxyphenyl)methyl]phthalic acid.
What is the SMILES notation for 4-[(3,4-dicarboxyphenyl)diazenyl]phthalic acid;3-[(2,3-dicarboxyphenyl)methyl]phthalic acid?
The canonical SMILES for 4-[(3,4-dicarboxyphenyl)diazenyl]phthalic acid;3-[(2,3-dicarboxyphenyl)methyl]phthalic acid is O=C(O)c1ccc(/N=N/c2ccc(C(=O)O)c(C(=O)O)c2)cc1C(=O)O.O=C(O)c1cccc(Cc2cccc(C(=O)O)c2C(=O)O)c1C(=O)O.
What is the InChIKey of 4-[(3,4-dicarboxyphenyl)diazenyl]phthalic acid;3-[(2,3-dicarboxyphenyl)methyl]phthalic acid?
The InChIKey is ALCCMQVOQNNAKY-XRISSZCKSA-N. The full InChI is InChI=1S/C17H12O8.C16H10N2O8/c18-14(19)10-5-1-3-8(12(10)16(22)23)7-9-4-2-6-11(15(20)21)13(9)17(24)25;19-13(20)9-3-1-7(5-11(9)15(23)24)17-18-8-2-4-10(14(21)22)12(6-8)16(25)26/h1-6H,7H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25);1-6H,(H,19,20)(H,21,22)(H,23,24)(H,25,26)/b;18-17+.
What are the key properties of 4-[(3,4-dicarboxyphenyl)diazenyl]phthalic acid;3-[(2,3-dicarboxyphenyl)methyl]phthalic acid?
4-[(3,4-dicarboxyphenyl)diazenyl]phthalic acid;3-[(2,3-dicarboxyphenyl)methyl]phthalic acid has a molecular weight of 702.54 g/mol, XLogP of 4.97, 12 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3,4-dicarboxyphenyl)diazenyl]phthalic acid;3-[(2,3-dicarboxyphenyl)methyl]phthalic acid is sourced from PubChem (CID 87859075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).