3-[(3-carboxy-5-formyloxyphenyl)diazenyl]-5-formyloxybenzoic acid;3-[(E)-2-(3-carboxy-5-formyloxyphenyl)ethenyl]-5-formyloxybenzoic acid;3-[2-(3-carboxy-5-formyloxyphenyl)ethyl]-5-formyloxybenzoic acid;3-[2,4,5-tris(3-carboxyphenyl)phenyl]benzoic acid

C86H58N2O32 — CID 158260409

IUPAC3-[(3-carboxy-5-formyloxyphenyl)diazenyl]-5-formyloxybenzoic acid;3-[(E)-2-(3-carboxy-5-formyloxyphenyl)ethenyl]-5-formyloxybenzoic acid;3-[2-(3-carboxy-5-formyloxyphenyl)ethyl]-5-formyloxybenzoic acid;3-[2,4,5-tris(3-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(-c3cccc(C(=O)O)c3)c(-c3cccc(C(=O)O)c3)cc2-c2cccc(C(=O)O)c2)c1.O=COc1cc(/C=C/c2cc(OC=O)cc(C(=O)O)c2)cc(C(=O)O)c1.O=COc1cc(/N=N/c2cc(OC=O)cc(C(=O)O)c2)cc(C(=O)O)c1.O=COc1cc(CCc2cc(OC=O)cc(C(=O)O)c2)cc(C(=O)O)c1
InChIInChI=1S/C34H22O8.C18H14O8.C18H12O8.C16H10N2O8/c35-31(36)23-9-1-5-19(13-23)27-17-29(21-7-3-11-25(15-21)33(39)40)30(22-8-4-12-26(16-22)34(41)42)18-28(27)20-6-2-10-24(14-20)32(37)38;2*19-9-25-15-5-11(3-13(7-15)17(21)22)1-2-12-4-14(18(23)24)8-16(6-12)26-10-20;19-7-25-13-3-9(15(21)22)1-11(5-13)17-18-12-2-10(16(23)24)4-14(6-12)26-8-20/h1-18H,(H,35,36)(H,37,38)(H,39,40)(H,41,42);3-10H,1-2H2,(H,21,22)(H,23,24);1-10H,(H,21,22)(H,23,24);1-8H,(H,21,22)(H,23,24)/b;;2-1+;18-17+
InChIKeyGHUPPECNKJTUIX-QAGGIIIWSA-N
MW1631.39 g/mol
LogP13.98
Rot. Bonds33

About 3-[(3-carboxy-5-formyloxyphenyl)diazenyl]-5-formyloxybenzoic acid;3-[(E)-2-(3-carboxy-5-formyloxyphenyl)ethenyl]-5-formyloxybenzoic acid;3-[2-(3-carboxy-5-formyloxyphenyl)ethyl]-5-formyloxybenzoic acid;3-[2,4,5-tris(3-carboxyphenyl)phenyl]benzoic acid

3-[(3-carboxy-5-formyloxyphenyl)diazenyl]-5-formyloxybenzoic acid;3-[(E)-2-(3-carboxy-5-formyloxyphenyl)ethenyl]-5-formyloxybenzoic acid;3-[2-(3-carboxy-5-formyloxyphenyl)ethyl]-5-formyloxybenzoic acid;3-[2,4,5-tris(3-carboxyphenyl)phenyl]benzoic acid (PubChem CID 158260409) has the molecular formula C86H58N2O32 and a molecular weight of 1631.39 g/mol. Its IUPAC name is 3-[(3-carboxy-5-formyloxyphenyl)diazenyl]-5-formyloxybenzoic acid;3-[(E)-2-(3-carboxy-5-formyloxyphenyl)ethenyl]-5-formyloxybenzoic acid;3-[2-(3-carboxy-5-formyloxyphenyl)ethyl]-5-formyloxybenzoic acid;3-[2,4,5-tris(3-carboxyphenyl)phenyl]benzoic acid.

Molecular Properties

Compound Name3-[(3-carboxy-5-formyloxyphenyl)diazenyl]-5-formyloxybenzoic acid;3-[(E)-2-(3-carboxy-5-formyloxyphenyl)ethenyl]-5-formyloxybenzoic acid;3-[2-(3-carboxy-5-formyloxyphenyl)ethyl]-5-formyloxybenzoic acid;3-[2,4,5-tris(3-carboxyphenyl)phenyl]benzoic acid
PubChem CID158260409
Molecular FormulaC86H58N2O32
Molecular Weight1631.39 g/mol
Exact Mass1630.30
IUPAC Name3-[(3-carboxy-5-formyloxyphenyl)diazenyl]-5-formyloxybenzoic acid;3-[(E)-2-(3-carboxy-5-formyloxyphenyl)ethenyl]-5-formyloxybenzoic acid;3-[2-(3-carboxy-5-formyloxyphenyl)ethyl]-5-formyloxybenzoic acid;3-[2,4,5-tris(3-carboxyphenyl)phenyl]benzoic acid
SMILESO=C(O)c1cccc(-c2cc(-c3cccc(C(=O)O)c3)c(-c3cccc(C(=O)O)c3)cc2-c2cccc(C(=O)O)c2)c1.O=COc1cc(/C=C/c2cc(OC=O)cc(C(=O)O)c2)cc(C(=O)O)c1.O=COc1cc(/N=N/c2cc(OC=O)cc(C(=O)O)c2)cc(C(=O)O)c1.O=COc1cc(CCc2cc(OC=O)cc(C(=O)O)c2)cc(C(=O)O)c1
InChIInChI=1S/C34H22O8.C18H14O8.C18H12O8.C16H10N2O8/c35-31(36)23-9-1-5-19(13-23)27-17-29(21-7-3-11-25(15-21)33(39)40)30(22-8-4-12-26(16-22)34(41)42)18-28(27)20-6-2-10-24(14-20)32(37)38;2*19-9-25-15-5-11(3-13(7-15)17(21)22)1-2-12-4-14(18(23)24)8-16(6-12)26-10-20;19-7-25-13-3-9(15(21)22)1-11(5-13)17-18-12-2-10(16(23)24)4-14(6-12)26-8-20/h1-18H,(H,35,36)(H,37,38)(H,39,40)(H,41,42);3-10H,1-2H2,(H,21,22)(H,23,24);1-10H,(H,21,22)(H,23,24);1-8H,(H,21,22)(H,23,24)/b;;2-1+;18-17+
InChIKeyGHUPPECNKJTUIX-QAGGIIIWSA-N
XLogP13.98
TPSA555.52 Ų
H-Bond Donors10
H-Bond Acceptors24
Rotatable Bonds33
Heavy Atoms120
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001631.39
LogP ≤ 513.98
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 3-[(3-carboxy-5-formyloxyphenyl)diazenyl]-5-formyloxybenzoic acid;3-[(E)-2-(3-carboxy-5-formyloxyphenyl)ethenyl]-5-formyloxybenzoic acid;3-[2-(3-carboxy-5-formyloxyphenyl)ethyl]-5-formyloxybenzoic acid;3-[2,4,5-tris(3-carboxyphenyl)phenyl]benzoic acid with MolForge

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Related Compounds

3-azido-5-formyloxybenzoic acid
CID 118214775
4-[(4-carboxyphenyl)diazenyl]benzoic acid;4-[3-(4-carboxyphenyl)-5-(4-formyloxyphenyl)phenyl]benzoic acid
CID 158262910
3-phenyldiazenylbenzoic acid
CID 555783
5-[2-[4-[2-(3,5-dicarboxyphenyl)ethenyl]phenyl]ethenyl]benzene-1,3-dicarboxylic acid
CID 5246292
3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 86667874
3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-(3-methoxypropoxy)benzoic acid
CID 67305784
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(3,5-diformyloxyphenyl)-5-methylbenzoic acid;3-formyloxy-5-methylbenzoic acid
CID 159615570
3-(2-methoxyphenyl)benzoic acid
CID 2759547
3-formyloxy-4-phenylbenzoic acid
CID 88506410
3-[(4-hydroxy-3-phenylphenyl)diazenyl]benzoic acid
CID 136915987
3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid
CID 67720414

Frequently Asked Questions

What is the IUPAC name of 3-[(3-carboxy-5-formyloxyphenyl)diazenyl]-5-formyloxybenzoic acid;3-[(E)-2-(3-carboxy-5-formyloxyphenyl)ethenyl]-5-formyloxybenzoic acid;3-[2-(3-carboxy-5-formyloxyphenyl)ethyl]-5-formyloxybenzoic acid;3-[2,4,5-tris(3-carboxyphenyl)phenyl]benzoic acid?
The IUPAC name of 3-[(3-carboxy-5-formyloxyphenyl)diazenyl]-5-formyloxybenzoic acid;3-[(E)-2-(3-carboxy-5-formyloxyphenyl)ethenyl]-5-formyloxybenzoic acid;3-[2-(3-carboxy-5-formyloxyphenyl)ethyl]-5-formyloxybenzoic acid;3-[2,4,5-tris(3-carboxyphenyl)phenyl]benzoic acid (CID 158260409) is 3-[(3-carboxy-5-formyloxyphenyl)diazenyl]-5-formyloxybenzoic acid;3-[(E)-2-(3-carboxy-5-formyloxyphenyl)ethenyl]-5-formyloxybenzoic acid;3-[2-(3-carboxy-5-formyloxyphenyl)ethyl]-5-formyloxybenzoic acid;3-[2,4,5-tris(3-carboxyphenyl)phenyl]benzoic acid.
What is the SMILES notation for 3-[(3-carboxy-5-formyloxyphenyl)diazenyl]-5-formyloxybenzoic acid;3-[(E)-2-(3-carboxy-5-formyloxyphenyl)ethenyl]-5-formyloxybenzoic acid;3-[2-(3-carboxy-5-formyloxyphenyl)ethyl]-5-formyloxybenzoic acid;3-[2,4,5-tris(3-carboxyphenyl)phenyl]benzoic acid?
The canonical SMILES for 3-[(3-carboxy-5-formyloxyphenyl)diazenyl]-5-formyloxybenzoic acid;3-[(E)-2-(3-carboxy-5-formyloxyphenyl)ethenyl]-5-formyloxybenzoic acid;3-[2-(3-carboxy-5-formyloxyphenyl)ethyl]-5-formyloxybenzoic acid;3-[2,4,5-tris(3-carboxyphenyl)phenyl]benzoic acid is O=C(O)c1cccc(-c2cc(-c3cccc(C(=O)O)c3)c(-c3cccc(C(=O)O)c3)cc2-c2cccc(C(=O)O)c2)c1.O=COc1cc(/C=C/c2cc(OC=O)cc(C(=O)O)c2)cc(C(=O)O)c1.O=COc1cc(/N=N/c2cc(OC=O)cc(C(=O)O)c2)cc(C(=O)O)c1.O=COc1cc(CCc2cc(OC=O)cc(C(=O)O)c2)cc(C(=O)O)c1.
What is the InChIKey of 3-[(3-carboxy-5-formyloxyphenyl)diazenyl]-5-formyloxybenzoic acid;3-[(E)-2-(3-carboxy-5-formyloxyphenyl)ethenyl]-5-formyloxybenzoic acid;3-[2-(3-carboxy-5-formyloxyphenyl)ethyl]-5-formyloxybenzoic acid;3-[2,4,5-tris(3-carboxyphenyl)phenyl]benzoic acid?
The InChIKey is GHUPPECNKJTUIX-QAGGIIIWSA-N. The full InChI is InChI=1S/C34H22O8.C18H14O8.C18H12O8.C16H10N2O8/c35-31(36)23-9-1-5-19(13-23)27-17-29(21-7-3-11-25(15-21)33(39)40)30(22-8-4-12-26(16-22)34(41)42)18-28(27)20-6-2-10-24(14-20)32(37)38;2*19-9-25-15-5-11(3-13(7-15)17(21)22)1-2-12-4-14(18(23)24)8-16(6-12)26-10-20;19-7-25-13-3-9(15(21)22)1-11(5-13)17-18-12-2-10(16(23)24)4-14(6-12)26-8-20/h1-18H,(H,35,36)(H,37,38)(H,39,40)(H,41,42);3-10H,1-2H2,(H,21,22)(H,23,24);1-10H,(H,21,22)(H,23,24);1-8H,(H,21,22)(H,23,24)/b;;2-1+;18-17+.
What are the key properties of 3-[(3-carboxy-5-formyloxyphenyl)diazenyl]-5-formyloxybenzoic acid;3-[(E)-2-(3-carboxy-5-formyloxyphenyl)ethenyl]-5-formyloxybenzoic acid;3-[2-(3-carboxy-5-formyloxyphenyl)ethyl]-5-formyloxybenzoic acid;3-[2,4,5-tris(3-carboxyphenyl)phenyl]benzoic acid?
3-[(3-carboxy-5-formyloxyphenyl)diazenyl]-5-formyloxybenzoic acid;3-[(E)-2-(3-carboxy-5-formyloxyphenyl)ethenyl]-5-formyloxybenzoic acid;3-[2-(3-carboxy-5-formyloxyphenyl)ethyl]-5-formyloxybenzoic acid;3-[2,4,5-tris(3-carboxyphenyl)phenyl]benzoic acid has a molecular weight of 1631.39 g/mol, XLogP of 13.98, 33 rotatable bonds, 10 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carboxy-5-formyloxyphenyl)diazenyl]-5-formyloxybenzoic acid;3-[(E)-2-(3-carboxy-5-formyloxyphenyl)ethenyl]-5-formyloxybenzoic acid;3-[2-(3-carboxy-5-formyloxyphenyl)ethyl]-5-formyloxybenzoic acid;3-[2,4,5-tris(3-carboxyphenyl)phenyl]benzoic acid is sourced from PubChem (CID 158260409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).