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

C25H20F2N4O6 — CID 135456049

IUPAC2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(OC(F)F)c4)c3O)[nH]c2c1
InChIInChI=1S/C25H20F2N4O6/c26-25(27)37-14-3-1-2-11(6-14)15-7-13(16(24(35)36)10-20(32)33)8-17(21(15)34)23-30-18-5-4-12(22(28)29)9-19(18)31-23/h1-9,16,25,34H,10H2,(H3,28,29)(H,30,31)(H,32,33)(H,35,36)
InChIKeyZGOLRRUGSXSCCK-UHFFFAOYSA-N
MW510.45 g/mol
LogP4.13
Rot. Bonds9

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]butanedioic acid (PubChem CID 135456049) has the molecular formula C25H20F2N4O6 and a molecular weight of 510.45 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]butanedioic acid
PubChem CID135456049
Molecular FormulaC25H20F2N4O6
Molecular Weight510.45 g/mol
Exact Mass510.14
IUPAC Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(OC(F)F)c4)c3O)[nH]c2c1
InChIInChI=1S/C25H20F2N4O6/c26-25(27)37-14-3-1-2-11(6-14)15-7-13(16(24(35)36)10-20(32)33)8-17(21(15)34)23-30-18-5-4-12(22(28)29)9-19(18)31-23/h1-9,16,25,34H,10H2,(H3,28,29)(H,30,31)(H,32,33)(H,35,36)
InChIKeyZGOLRRUGSXSCCK-UHFFFAOYSA-N
XLogP4.13
TPSA182.61 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.45
LogP ≤ 54.13
H-Bond Donors ≤ 56
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-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]butanedioic acid?
The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]butanedioic acid (CID 135456049) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]butanedioic acid?
The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cccc(OC(F)F)c4)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]butanedioic acid?
The InChIKey is ZGOLRRUGSXSCCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20F2N4O6/c26-25(27)37-14-3-1-2-11(6-14)15-7-13(16(24(35)36)10-20(32)33)8-17(21(15)34)23-30-18-5-4-12(22(28)29)9-19(18)31-23/h1-9,16,25,34H,10H2,(H3,28,29)(H,30,31)(H,32,33)(H,35,36).
What are the key properties of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]butanedioic acid?
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]butanedioic acid has a molecular weight of 510.45 g/mol, XLogP of 4.13, 9 rotatable bonds, 6 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-[3-(difluoromethoxy)phenyl]-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 135456049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).