5-amino-2-[2-(4-amino-2-carboxyphenyl)-3-[2,3-bis(4-amino-2-carboxyphenyl)phenoxy]phenyl]benzoic acid

C40H30N4O9 — CID 141406920

IUPAC5-amino-2-[2-(4-amino-2-carboxyphenyl)-3-[2,3-bis(4-amino-2-carboxyphenyl)phenoxy]phenyl]benzoic acid
SMILESNc1ccc(-c2cccc(Oc3cccc(-c4ccc(N)cc4C(=O)O)c3-c3ccc(N)cc3C(=O)O)c2-c2ccc(N)cc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C40H30N4O9/c41-19-7-11-23(29(15-19)37(45)46)25-3-1-5-33(35(25)27-13-9-21(43)17-31(27)39(49)50)53-34-6-2-4-26(24-12-8-20(42)16-30(24)38(47)48)36(34)28-14-10-22(44)18-32(28)40(51)52/h1-18H,41-44H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)
InChIKeyDPEPTMNGLHSORG-UHFFFAOYSA-N
MW710.70 g/mol
LogP7.27
Rot. Bonds10

About 5-amino-2-[2-(4-amino-2-carboxyphenyl)-3-[2,3-bis(4-amino-2-carboxyphenyl)phenoxy]phenyl]benzoic acid

5-amino-2-[2-(4-amino-2-carboxyphenyl)-3-[2,3-bis(4-amino-2-carboxyphenyl)phenoxy]phenyl]benzoic acid (PubChem CID 141406920) has the molecular formula C40H30N4O9 and a molecular weight of 710.70 g/mol. Its IUPAC name is 5-amino-2-[2-(4-amino-2-carboxyphenyl)-3-[2,3-bis(4-amino-2-carboxyphenyl)phenoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name5-amino-2-[2-(4-amino-2-carboxyphenyl)-3-[2,3-bis(4-amino-2-carboxyphenyl)phenoxy]phenyl]benzoic acid
PubChem CID141406920
Molecular FormulaC40H30N4O9
Molecular Weight710.70 g/mol
Exact Mass710.20
IUPAC Name5-amino-2-[2-(4-amino-2-carboxyphenyl)-3-[2,3-bis(4-amino-2-carboxyphenyl)phenoxy]phenyl]benzoic acid
SMILESNc1ccc(-c2cccc(Oc3cccc(-c4ccc(N)cc4C(=O)O)c3-c3ccc(N)cc3C(=O)O)c2-c2ccc(N)cc2C(=O)O)c(C(=O)O)c1
InChIInChI=1S/C40H30N4O9/c41-19-7-11-23(29(15-19)37(45)46)25-3-1-5-33(35(25)27-13-9-21(43)17-31(27)39(49)50)53-34-6-2-4-26(24-12-8-20(42)16-30(24)38(47)48)36(34)28-14-10-22(44)18-32(28)40(51)52/h1-18H,41-44H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52)
InChIKeyDPEPTMNGLHSORG-UHFFFAOYSA-N
XLogP7.27
TPSA262.51 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500710.70
LogP ≤ 57.27
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-amino-2-[2-(4-amino-2-carboxyphenyl)-3-[2,3-bis(4-amino-2-carboxyphenyl)phenoxy]phenyl]benzoic acid with MolForge

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Related Compounds

bis(5-amino-2-(4-amino-2-carboxyphenyl)benzoic acid);hydrate
CID 174768494
2-[5-amino-2-(4-aminophenyl)phenoxy]benzoic acid
CID 174895889
5-amino-2-naphthalen-1-yloxybenzoic acid
CID 60987249
5-amino-2-[4-(4-amino-2-carboxyphenoxy)phenoxy]benzoic acid
CID 139816343
4-amino-2-(2-fluoro-3-methylphenoxy)benzoic acid
CID 107660000
5-amino-2-[2-(trifluoromethyl)phenoxy]benzoic acid
CID 60986559
3-(3-carboxy-2-phenylphenoxy)-2-phenylbenzoic acid
CID 142659865
5-amino-2-(3-methylphenoxy)benzoic acid
CID 54887826
5-(4-aminophenoxy)-2-[4-(4-aminophenoxy)-2-hydroxyphenyl]benzoic acid
CID 175703106
5-chloro-2-(2-methoxyphenyl)benzoic acid
CID 39232682
4-amino-2-(5-amino-2-carboxyphenyl)benzoic acid
CID 22096985
5-amino-2-(2-aminophenyl)benzamide
CID 68784077

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-(4-amino-2-carboxyphenyl)-3-[2,3-bis(4-amino-2-carboxyphenyl)phenoxy]phenyl]benzoic acid?
The IUPAC name of 5-amino-2-[2-(4-amino-2-carboxyphenyl)-3-[2,3-bis(4-amino-2-carboxyphenyl)phenoxy]phenyl]benzoic acid (CID 141406920) is 5-amino-2-[2-(4-amino-2-carboxyphenyl)-3-[2,3-bis(4-amino-2-carboxyphenyl)phenoxy]phenyl]benzoic acid.
What is the SMILES notation for 5-amino-2-[2-(4-amino-2-carboxyphenyl)-3-[2,3-bis(4-amino-2-carboxyphenyl)phenoxy]phenyl]benzoic acid?
The canonical SMILES for 5-amino-2-[2-(4-amino-2-carboxyphenyl)-3-[2,3-bis(4-amino-2-carboxyphenyl)phenoxy]phenyl]benzoic acid is Nc1ccc(-c2cccc(Oc3cccc(-c4ccc(N)cc4C(=O)O)c3-c3ccc(N)cc3C(=O)O)c2-c2ccc(N)cc2C(=O)O)c(C(=O)O)c1.
What is the InChIKey of 5-amino-2-[2-(4-amino-2-carboxyphenyl)-3-[2,3-bis(4-amino-2-carboxyphenyl)phenoxy]phenyl]benzoic acid?
The InChIKey is DPEPTMNGLHSORG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N4O9/c41-19-7-11-23(29(15-19)37(45)46)25-3-1-5-33(35(25)27-13-9-21(43)17-31(27)39(49)50)53-34-6-2-4-26(24-12-8-20(42)16-30(24)38(47)48)36(34)28-14-10-22(44)18-32(28)40(51)52/h1-18H,41-44H2,(H,45,46)(H,47,48)(H,49,50)(H,51,52).
What are the key properties of 5-amino-2-[2-(4-amino-2-carboxyphenyl)-3-[2,3-bis(4-amino-2-carboxyphenyl)phenoxy]phenyl]benzoic acid?
5-amino-2-[2-(4-amino-2-carboxyphenyl)-3-[2,3-bis(4-amino-2-carboxyphenyl)phenoxy]phenyl]benzoic acid has a molecular weight of 710.70 g/mol, XLogP of 7.27, 10 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-(4-amino-2-carboxyphenyl)-3-[2,3-bis(4-amino-2-carboxyphenyl)phenoxy]phenyl]benzoic acid is sourced from PubChem (CID 141406920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).