4-[[[4-[(4-carboxyphenyl)methylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]benzoic acid

C22H18N2O6 — CID 118712696

IUPAC4-[[[4-[(4-carboxyphenyl)methylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]benzoic acid
SMILESO=C1C=C(NCc2ccc(C(=O)O)cc2)C(=O)C=C1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18N2O6/c25-19-10-18(24-12-14-3-7-16(8-4-14)22(29)30)20(26)9-17(19)23-11-13-1-5-15(6-2-13)21(27)28/h1-10,23-24H,11-12H2,(H,27,28)(H,29,30)
InChIKeyLDBQOOAAUIMNKP-UHFFFAOYSA-N
MW406.39 g/mol
LogP1.88
Rot. Bonds8

About 4-[[[4-[(4-carboxyphenyl)methylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]benzoic acid

4-[[[4-[(4-carboxyphenyl)methylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]benzoic acid (PubChem CID 118712696) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is 4-[[[4-[(4-carboxyphenyl)methylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[(4-carboxyphenyl)methylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]benzoic acid
PubChem CID118712696
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name4-[[[4-[(4-carboxyphenyl)methylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]benzoic acid
SMILESO=C1C=C(NCc2ccc(C(=O)O)cc2)C(=O)C=C1NCc1ccc(C(=O)O)cc1
InChIInChI=1S/C22H18N2O6/c25-19-10-18(24-12-14-3-7-16(8-4-14)22(29)30)20(26)9-17(19)23-11-13-1-5-15(6-2-13)21(27)28/h1-10,23-24H,11-12H2,(H,27,28)(H,29,30)
InChIKeyLDBQOOAAUIMNKP-UHFFFAOYSA-N
XLogP1.88
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 51.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[(4-carboxyphenyl)methylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[(4-carboxyphenyl)methylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]benzoic acid (CID 118712696) is 4-[[[4-[(4-carboxyphenyl)methylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[(4-carboxyphenyl)methylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[(4-carboxyphenyl)methylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]benzoic acid is O=C1C=C(NCc2ccc(C(=O)O)cc2)C(=O)C=C1NCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[[4-[(4-carboxyphenyl)methylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]benzoic acid?
The InChIKey is LDBQOOAAUIMNKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O6/c25-19-10-18(24-12-14-3-7-16(8-4-14)22(29)30)20(26)9-17(19)23-11-13-1-5-15(6-2-13)21(27)28/h1-10,23-24H,11-12H2,(H,27,28)(H,29,30).
What are the key properties of 4-[[[4-[(4-carboxyphenyl)methylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]benzoic acid?
4-[[[4-[(4-carboxyphenyl)methylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]benzoic acid has a molecular weight of 406.39 g/mol, XLogP of 1.88, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[(4-carboxyphenyl)methylamino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 118712696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).