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

C25H21FN4O6 — CID 10117362

IUPAC2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(5-fluoro-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)=NC(c1cc(C(CC(=O)O)C(=O)O)cc(-c3cc(F)ccc3OC)c1O)N=2
InChIInChI=1S/C25H21FN4O6/c1-36-20-5-3-13(26)9-15(20)16-6-12(14(25(34)35)10-21(31)32)7-17(22(16)33)24-29-18-4-2-11(23(27)28)8-19(18)30-24/h2-9,14,24,33H,10H2,1H3,(H3,27,28)(H,31,32)(H,34,35)
InChIKeyTULOCFCFCGDCAW-UHFFFAOYSA-N
MW492.46 g/mol
LogP2.09
Rot. Bonds8

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

2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(5-fluoro-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid (PubChem CID 10117362) has the molecular formula C25H21FN4O6 and a molecular weight of 492.46 g/mol. Its IUPAC name is 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(5-fluoro-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(5-fluoro-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid
PubChem CID10117362
Molecular FormulaC25H21FN4O6
Molecular Weight492.46 g/mol
Exact Mass492.14
IUPAC Name2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(5-fluoro-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2c(c1)=NC(c1cc(C(CC(=O)O)C(=O)O)cc(-c3cc(F)ccc3OC)c1O)N=2
InChIInChI=1S/C25H21FN4O6/c1-36-20-5-3-13(26)9-15(20)16-6-12(14(25(34)35)10-21(31)32)7-17(22(16)33)24-29-18-4-2-11(23(27)28)8-19(18)30-24/h2-9,14,24,33H,10H2,1H3,(H3,27,28)(H,31,32)(H,34,35)
InChIKeyTULOCFCFCGDCAW-UHFFFAOYSA-N
XLogP2.09
TPSA178.65 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.46
LogP ≤ 52.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(5-fluoro-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid?
The IUPAC name of 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(5-fluoro-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid (CID 10117362) is 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(5-fluoro-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(5-fluoro-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid?
The canonical SMILES for 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(5-fluoro-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2c(c1)=NC(c1cc(C(CC(=O)O)C(=O)O)cc(-c3cc(F)ccc3OC)c1O)N=2.
What is the InChIKey of 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(5-fluoro-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid?
The InChIKey is TULOCFCFCGDCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21FN4O6/c1-36-20-5-3-13(26)9-15(20)16-6-12(14(25(34)35)10-21(31)32)7-17(22(16)33)24-29-18-4-2-11(23(27)28)8-19(18)30-24/h2-9,14,24,33H,10H2,1H3,(H3,27,28)(H,31,32)(H,34,35).
What are the key properties of 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(5-fluoro-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid?
2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(5-fluoro-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid has a molecular weight of 492.46 g/mol, XLogP of 2.09, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(5-carbamimidoyl-2H-benzimidazol-2-yl)-5-(5-fluoro-2-methoxyphenyl)-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 10117362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).