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

C24H19FN4O6 — CID 135530560

IUPAC2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(F)ccc4O)c3O)[nH]c2c1
InChIInChI=1S/C24H19FN4O6/c25-12-2-4-19(30)14(8-12)15-5-11(13(24(34)35)9-20(31)32)6-16(21(15)33)23-28-17-3-1-10(22(26)27)7-18(17)29-23/h1-8,13,30,33H,9H2,(H3,26,27)(H,28,29)(H,31,32)(H,34,35)
InChIKeyDYRLXWPGPHQSRF-UHFFFAOYSA-N
MW478.44 g/mol
LogP3.37
Rot. Bonds7

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid (PubChem CID 135530560) has the molecular formula C24H19FN4O6 and a molecular weight of 478.44 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
PubChem CID135530560
Molecular FormulaC24H19FN4O6
Molecular Weight478.44 g/mol
Exact Mass478.13
IUPAC Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(F)ccc4O)c3O)[nH]c2c1
InChIInChI=1S/C24H19FN4O6/c25-12-2-4-19(30)14(8-12)15-5-11(13(24(34)35)9-20(31)32)6-16(21(15)33)23-28-17-3-1-10(22(26)27)7-18(17)29-23/h1-8,13,30,33H,9H2,(H3,26,27)(H,28,29)(H,31,32)(H,34,35)
InChIKeyDYRLXWPGPHQSRF-UHFFFAOYSA-N
XLogP3.37
TPSA193.61 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.44
LogP ≤ 53.37
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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Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid?
The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid (CID 135530560) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid?
The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(F)ccc4O)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid?
The InChIKey is DYRLXWPGPHQSRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN4O6/c25-12-2-4-19(30)14(8-12)15-5-11(13(24(34)35)9-20(31)32)6-16(21(15)33)23-28-17-3-1-10(22(26)27)7-18(17)29-23/h1-8,13,30,33H,9H2,(H3,26,27)(H,28,29)(H,31,32)(H,34,35).
What are the key properties of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid?
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid has a molecular weight of 478.44 g/mol, XLogP of 3.37, 7 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(5-fluoro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 135530560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).