2-[4-[6-[4-(2-carboxyanilino)phenoxy]hexa-2,4-diynoxy]anilino]benzoic acid

C32H24N2O6 — CID 11443978

IUPAC2-[4-[6-[4-(2-carboxyanilino)phenoxy]hexa-2,4-diynoxy]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(OCC#CC#CCOc2ccc(Nc3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C32H24N2O6/c35-31(36)27-9-3-5-11-29(27)33-23-13-17-25(18-14-23)39-21-7-1-2-8-22-40-26-19-15-24(16-20-26)34-30-12-6-4-10-28(30)32(37)38/h3-6,9-20,33-34H,21-22H2,(H,35,36)(H,37,38)
InChIKeyXSWHXCMPZNKVAU-UHFFFAOYSA-N
MW532.55 g/mol
LogP6.03
Rot. Bonds10

About 2-[4-[6-[4-(2-carboxyanilino)phenoxy]hexa-2,4-diynoxy]anilino]benzoic acid

2-[4-[6-[4-(2-carboxyanilino)phenoxy]hexa-2,4-diynoxy]anilino]benzoic acid (PubChem CID 11443978) has the molecular formula C32H24N2O6 and a molecular weight of 532.55 g/mol. Its IUPAC name is 2-[4-[6-[4-(2-carboxyanilino)phenoxy]hexa-2,4-diynoxy]anilino]benzoic acid.

Molecular Properties

Compound Name2-[4-[6-[4-(2-carboxyanilino)phenoxy]hexa-2,4-diynoxy]anilino]benzoic acid
PubChem CID11443978
Molecular FormulaC32H24N2O6
Molecular Weight532.55 g/mol
Exact Mass532.16
IUPAC Name2-[4-[6-[4-(2-carboxyanilino)phenoxy]hexa-2,4-diynoxy]anilino]benzoic acid
SMILESO=C(O)c1ccccc1Nc1ccc(OCC#CC#CCOc2ccc(Nc3ccccc3C(=O)O)cc2)cc1
InChIInChI=1S/C32H24N2O6/c35-31(36)27-9-3-5-11-29(27)33-23-13-17-25(18-14-23)39-21-7-1-2-8-22-40-26-19-15-24(16-20-26)34-30-12-6-4-10-28(30)32(37)38/h3-6,9-20,33-34H,21-22H2,(H,35,36)(H,37,38)
InChIKeyXSWHXCMPZNKVAU-UHFFFAOYSA-N
XLogP6.03
TPSA117.12 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.55
LogP ≤ 56.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(4-ethoxyanilino)benzoic acid
CID 15247418
2-anilinobenzoic acid;N-phenylaniline
CID 68732454
2-[4-(difluoromethoxy)anilino]benzoic acid
CID 2398458
2-(4-hydroxyanilino)benzoic acid
CID 11593806
4-methoxyaniline;2-(4-methoxyanilino)benzoic acid
CID 158145987
4-(5-phenylpenta-2,4-diynoxy)benzoic acid
CID 18935882
2-[3-(2-carboxyanilino)anilino]benzoic acid
CID 21179580
2-[4-(diethylamino)anilino]benzoic acid
CID 63539200
sodium;2-anilinobenzoic acid;formate
CID 174516679
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401
2-(2-ethoxyanilino)benzoic acid
CID 726510
bis[2-(4-methoxyanilino)phenyl]methanone
CID 141301142

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[4-(2-carboxyanilino)phenoxy]hexa-2,4-diynoxy]anilino]benzoic acid?
The IUPAC name of 2-[4-[6-[4-(2-carboxyanilino)phenoxy]hexa-2,4-diynoxy]anilino]benzoic acid (CID 11443978) is 2-[4-[6-[4-(2-carboxyanilino)phenoxy]hexa-2,4-diynoxy]anilino]benzoic acid.
What is the SMILES notation for 2-[4-[6-[4-(2-carboxyanilino)phenoxy]hexa-2,4-diynoxy]anilino]benzoic acid?
The canonical SMILES for 2-[4-[6-[4-(2-carboxyanilino)phenoxy]hexa-2,4-diynoxy]anilino]benzoic acid is O=C(O)c1ccccc1Nc1ccc(OCC#CC#CCOc2ccc(Nc3ccccc3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[6-[4-(2-carboxyanilino)phenoxy]hexa-2,4-diynoxy]anilino]benzoic acid?
The InChIKey is XSWHXCMPZNKVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O6/c35-31(36)27-9-3-5-11-29(27)33-23-13-17-25(18-14-23)39-21-7-1-2-8-22-40-26-19-15-24(16-20-26)34-30-12-6-4-10-28(30)32(37)38/h3-6,9-20,33-34H,21-22H2,(H,35,36)(H,37,38).
What are the key properties of 2-[4-[6-[4-(2-carboxyanilino)phenoxy]hexa-2,4-diynoxy]anilino]benzoic acid?
2-[4-[6-[4-(2-carboxyanilino)phenoxy]hexa-2,4-diynoxy]anilino]benzoic acid has a molecular weight of 532.55 g/mol, XLogP of 6.03, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[6-[4-(2-carboxyanilino)phenoxy]hexa-2,4-diynoxy]anilino]benzoic acid is sourced from PubChem (CID 11443978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).