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

C24H19ClN4O5 — CID 135559111

IUPAC2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-chlorophenyl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(Cl)c4)c3O)[nH]c2c1
InChIInChI=1S/C24H19ClN4O5/c25-14-3-1-2-11(6-14)15-7-13(16(24(33)34)10-20(30)31)8-17(21(15)32)23-28-18-5-4-12(22(26)27)9-19(18)29-23/h1-9,16,32H,10H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)
InChIKeyFXBYCOIBSNRTHQ-UHFFFAOYSA-N
MW478.89 g/mol
LogP4.18
Rot. Bonds7

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-chlorophenyl)-4-hydroxyphenyl]butanedioic acid (PubChem CID 135559111) has the molecular formula C24H19ClN4O5 and a molecular weight of 478.89 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-chlorophenyl)-4-hydroxyphenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-chlorophenyl)-4-hydroxyphenyl]butanedioic acid
PubChem CID135559111
Molecular FormulaC24H19ClN4O5
Molecular Weight478.89 g/mol
Exact Mass478.10
IUPAC Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-chlorophenyl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(Cl)c4)c3O)[nH]c2c1
InChIInChI=1S/C24H19ClN4O5/c25-14-3-1-2-11(6-14)15-7-13(16(24(33)34)10-20(30)31)8-17(21(15)32)23-28-18-5-4-12(22(26)27)9-19(18)29-23/h1-9,16,32H,10H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34)
InChIKeyFXBYCOIBSNRTHQ-UHFFFAOYSA-N
XLogP4.18
TPSA173.38 Ų
H-Bond Donors6
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.89
LogP ≤ 54.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-chlorophenyl)-4-hydroxyphenyl]butanedioic acid?
The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-chlorophenyl)-4-hydroxyphenyl]butanedioic acid (CID 135559111) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-chlorophenyl)-4-hydroxyphenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-chlorophenyl)-4-hydroxyphenyl]butanedioic acid?
The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-chlorophenyl)-4-hydroxyphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(Cl)c4)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-chlorophenyl)-4-hydroxyphenyl]butanedioic acid?
The InChIKey is FXBYCOIBSNRTHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN4O5/c25-14-3-1-2-11(6-14)15-7-13(16(24(33)34)10-20(30)31)8-17(21(15)32)23-28-18-5-4-12(22(26)27)9-19(18)29-23/h1-9,16,32H,10H2,(H3,26,27)(H,28,29)(H,30,31)(H,33,34).
What are the key properties of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-chlorophenyl)-4-hydroxyphenyl]butanedioic acid?
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-chlorophenyl)-4-hydroxyphenyl]butanedioic acid has a molecular weight of 478.89 g/mol, XLogP of 4.18, 7 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3-chlorophenyl)-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 135559111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).