2-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid

C24H18BrClN4O6 — CID 135415880

IUPAC2-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(Cl)cc(Br)c4O)c3O)[nH]c2c1
InChIInChI=1S/C24H18BrClN4O6/c25-16-7-11(26)6-14(21(16)34)13-3-10(12(24(35)36)8-19(31)32)4-15(20(13)33)23-29-17-2-1-9(22(27)28)5-18(17)30-23/h1-7,12,33-34H,8H2,(H3,27,28)(H,29,30)(H,31,32)(H,35,36)
InChIKeyGRWCDFVTCGNROE-UHFFFAOYSA-N
MW573.79 g/mol
LogP4.65
Rot. Bonds7

About 2-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid

2-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid (PubChem CID 135415880) has the molecular formula C24H18BrClN4O6 and a molecular weight of 573.79 g/mol. Its IUPAC name is 2-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid
PubChem CID135415880
Molecular FormulaC24H18BrClN4O6
Molecular Weight573.79 g/mol
Exact Mass572.01
IUPAC Name2-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(Cl)cc(Br)c4O)c3O)[nH]c2c1
InChIInChI=1S/C24H18BrClN4O6/c25-16-7-11(26)6-14(21(16)34)13-3-10(12(24(35)36)8-19(31)32)4-15(20(13)33)23-29-17-2-1-9(22(27)28)5-18(17)30-23/h1-7,12,33-34H,8H2,(H3,27,28)(H,29,30)(H,31,32)(H,35,36)
InChIKeyGRWCDFVTCGNROE-UHFFFAOYSA-N
XLogP4.65
TPSA193.61 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.79
LogP ≤ 54.65
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[(3E)-3-(5-carbamimidoyl-1,3-dihydrobenzimidazol-2-ylidene)-5-(3-carbamoylphenyl)-4-oxocyclohexa-1,5-dien-1-yl]butanedioic acid
CID 135532896
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(5-cyano-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135450094
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(2,4-dichloro-6-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135450152
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(3,5-dichloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135450153
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(2-fluorophenyl)-4-hydroxyphenyl]butanedioic acid
CID 135453491
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-[2-(hydroxymethyl)phenyl]phenyl]butanedioic acid
CID 135453508
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-[3-(hydroxymethyl)phenyl]phenyl]butanedioic acid
CID 135453509
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(3,5-difluorophenyl)-4-hydroxyphenyl]butanedioic acid
CID 135453511
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(5-chloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135528469
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-4-hydroxy-5-(2-hydroxyphenyl)phenyl]butanedioic acid
CID 135530536
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135530560
2-[3-(5-carbamimidoyl-1H-1,3-benzodiazol-2-yl)-5-(3-acetylphenyl)-4-hydroxyphenyl]butanedioic acid
CID 135530568

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?
The IUPAC name of 2-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid (CID 135415880) is 2-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?
The canonical SMILES for 2-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(Cl)cc(Br)c4O)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?
The InChIKey is GRWCDFVTCGNROE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18BrClN4O6/c25-16-7-11(26)6-14(21(16)34)13-3-10(12(24(35)36)8-19(31)32)4-15(20(13)33)23-29-17-2-1-9(22(27)28)5-18(17)30-23/h1-7,12,33-34H,8H2,(H3,27,28)(H,29,30)(H,31,32)(H,35,36).
What are the key properties of 2-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid?
2-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid has a molecular weight of 573.79 g/mol, XLogP of 4.65, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-bromo-5-chloro-2-hydroxyphenyl)-5-(6-carbamimidoyl-1H-benzimidazol-2-yl)-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 135415880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).