2-carboxy-4-[[4-[4-[(3-carboxy-5-methyl-4-oxidophenyl)diazenyl]phenyl]phenyl]diazenyl]-6-methylphenolate

C28H20N4O6-2 — CID 135503315

IUPAC2-carboxy-4-[[4-[4-[(3-carboxy-5-methyl-4-oxidophenyl)diazenyl]phenyl]phenyl]diazenyl]-6-methylphenolate
SMILESCc1cc(/N=N/c2ccc(-c3ccc(/N=N/c4cc(C)c([O-])c(C(=O)O)c4)cc3)cc2)cc(C(=O)O)c1[O-]
InChIInChI=1S/C28H22N4O6/c1-15-11-21(13-23(25(15)33)27(35)36)31-29-19-7-3-17(4-8-19)18-5-9-20(10-6-18)30-32-22-12-16(2)26(34)24(14-22)28(37)38/h3-14,33-34H,1-2H3,(H,35,36)(H,37,38)/p-2/b31-29+,32-30+
InChIKeyVKWTWQFXBPNXLB-JWTBXLROSA-L
MW508.49 g/mol
LogP6.34
Rot. Bonds7

About 2-carboxy-4-[[4-[4-[(3-carboxy-5-methyl-4-oxidophenyl)diazenyl]phenyl]phenyl]diazenyl]-6-methylphenolate

2-carboxy-4-[[4-[4-[(3-carboxy-5-methyl-4-oxidophenyl)diazenyl]phenyl]phenyl]diazenyl]-6-methylphenolate (PubChem CID 135503315) has the molecular formula C28H20N4O6-2 and a molecular weight of 508.49 g/mol. Its IUPAC name is 2-carboxy-4-[[4-[4-[(3-carboxy-5-methyl-4-oxidophenyl)diazenyl]phenyl]phenyl]diazenyl]-6-methylphenolate.

Molecular Properties

Compound Name2-carboxy-4-[[4-[4-[(3-carboxy-5-methyl-4-oxidophenyl)diazenyl]phenyl]phenyl]diazenyl]-6-methylphenolate
PubChem CID135503315
Molecular FormulaC28H20N4O6-2
Molecular Weight508.49 g/mol
Exact Mass508.14
IUPAC Name2-carboxy-4-[[4-[4-[(3-carboxy-5-methyl-4-oxidophenyl)diazenyl]phenyl]phenyl]diazenyl]-6-methylphenolate
SMILESCc1cc(/N=N/c2ccc(-c3ccc(/N=N/c4cc(C)c([O-])c(C(=O)O)c4)cc3)cc2)cc(C(=O)O)c1[O-]
InChIInChI=1S/C28H22N4O6/c1-15-11-21(13-23(25(15)33)27(35)36)31-29-19-7-3-17(4-8-19)18-5-9-20(10-6-18)30-32-22-12-16(2)26(34)24(14-22)28(37)38/h3-14,33-34H,1-2H3,(H,35,36)(H,37,38)/p-2/b31-29+,32-30+
InChIKeyVKWTWQFXBPNXLB-JWTBXLROSA-L
XLogP6.34
TPSA170.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.49
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-carboxy-4-[[4-[4-[(3-carboxy-5-methyl-4-oxidophenyl)diazenyl]phenyl]phenyl]diazenyl]-6-methylphenolate with MolForge

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Related Compounds

4-[(3-carboxy-4-hydroxy-5-methylphenyl)diazenyl]phthalic acid
CID 174516752
5-[(3-chloro-4-methylphenyl)diazenyl]-2-hydroxy-3-methylbenzoic acid
CID 136794336
4-[[4-[[4-[(4-hydroxy-3,5-dimethylphenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2,6-dimethylphenol
CID 136901382
5-[[4-[4-[(1-amino-4-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
CID 136714793
sodium 5-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-(4-sulfophenyl)phenyl]diazenyl]phenyl]diazenyl]phenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
CID 135534396
CID 137177090
CID 137177090
5-[[4-[4-[(6-acetamido-1-hydroxy-3-sulfonaphthalen-2-yl)diazenyl]phenyl]phenyl]diazenyl]-2-hydroxy-3-methylbenzoic acid
CID 165363030
4-[[4-[(4-carboxyphenyl)diazenyl]-2,5-dimethylphenyl]diazenyl]benzoic acid
CID 177296906
2-methyl-4-phenylbenzoate
CID 21114953
trisodium;5-[[4-[4-[[4-[(3-carboxy-4-oxidophenyl)diazenyl]-6-sulfonaphthalen-1-yl]diazenyl]phenyl]phenyl]diazenyl]-2-oxidobenzoate
CID 136735980
2-methyl-4-[4-[1,2,2-tris[4-(4-carboxy-3-methylphenyl)phenyl]ethyl]phenyl]benzoic acid
CID 123556870
copper bis(3-carboxy-1-phenyldiazenylnaphthalen-2-olate)
CID 175731451

Frequently Asked Questions

What is the IUPAC name of 2-carboxy-4-[[4-[4-[(3-carboxy-5-methyl-4-oxidophenyl)diazenyl]phenyl]phenyl]diazenyl]-6-methylphenolate?
The IUPAC name of 2-carboxy-4-[[4-[4-[(3-carboxy-5-methyl-4-oxidophenyl)diazenyl]phenyl]phenyl]diazenyl]-6-methylphenolate (CID 135503315) is 2-carboxy-4-[[4-[4-[(3-carboxy-5-methyl-4-oxidophenyl)diazenyl]phenyl]phenyl]diazenyl]-6-methylphenolate.
What is the SMILES notation for 2-carboxy-4-[[4-[4-[(3-carboxy-5-methyl-4-oxidophenyl)diazenyl]phenyl]phenyl]diazenyl]-6-methylphenolate?
The canonical SMILES for 2-carboxy-4-[[4-[4-[(3-carboxy-5-methyl-4-oxidophenyl)diazenyl]phenyl]phenyl]diazenyl]-6-methylphenolate is Cc1cc(/N=N/c2ccc(-c3ccc(/N=N/c4cc(C)c([O-])c(C(=O)O)c4)cc3)cc2)cc(C(=O)O)c1[O-].
What is the InChIKey of 2-carboxy-4-[[4-[4-[(3-carboxy-5-methyl-4-oxidophenyl)diazenyl]phenyl]phenyl]diazenyl]-6-methylphenolate?
The InChIKey is VKWTWQFXBPNXLB-JWTBXLROSA-L. The full InChI is InChI=1S/C28H22N4O6/c1-15-11-21(13-23(25(15)33)27(35)36)31-29-19-7-3-17(4-8-19)18-5-9-20(10-6-18)30-32-22-12-16(2)26(34)24(14-22)28(37)38/h3-14,33-34H,1-2H3,(H,35,36)(H,37,38)/p-2/b31-29+,32-30+.
What are the key properties of 2-carboxy-4-[[4-[4-[(3-carboxy-5-methyl-4-oxidophenyl)diazenyl]phenyl]phenyl]diazenyl]-6-methylphenolate?
2-carboxy-4-[[4-[4-[(3-carboxy-5-methyl-4-oxidophenyl)diazenyl]phenyl]phenyl]diazenyl]-6-methylphenolate has a molecular weight of 508.49 g/mol, XLogP of 6.34, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-carboxy-4-[[4-[4-[(3-carboxy-5-methyl-4-oxidophenyl)diazenyl]phenyl]phenyl]diazenyl]-6-methylphenolate is sourced from PubChem (CID 135503315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).