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

C24H18Cl2N4O6 — CID 135450153

IUPAC2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-dichloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(Cl)cc(Cl)c4O)c3O)[nH]c2c1
InChIInChI=1S/C24H18Cl2N4O6/c25-11-6-14(21(34)16(26)7-11)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)
InChIKeyPMAHIFZGWJQMHM-UHFFFAOYSA-N
MW529.34 g/mol
LogP4.54
Rot. Bonds7

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

2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-dichloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid (PubChem CID 135450153) has the molecular formula C24H18Cl2N4O6 and a molecular weight of 529.34 g/mol. Its IUPAC name is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-dichloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid.

Molecular Properties

Compound Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-dichloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
PubChem CID135450153
Molecular FormulaC24H18Cl2N4O6
Molecular Weight529.34 g/mol
Exact Mass528.06
IUPAC Name2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-dichloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid
SMILES[H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(Cl)cc(Cl)c4O)c3O)[nH]c2c1
InChIInChI=1S/C24H18Cl2N4O6/c25-11-6-14(21(34)16(26)7-11)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)
InChIKeyPMAHIFZGWJQMHM-UHFFFAOYSA-N
XLogP4.54
TPSA193.61 Ų
H-Bond Donors7
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.34
LogP ≤ 54.54
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-(3,5-dichloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid?
The IUPAC name of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-dichloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid (CID 135450153) is 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-dichloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid.
What is the SMILES notation for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-dichloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid?
The canonical SMILES for 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-dichloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid is [H]/N=C(\N)c1ccc2nc(-c3cc(C(CC(=O)O)C(=O)O)cc(-c4cc(Cl)cc(Cl)c4O)c3O)[nH]c2c1.
What is the InChIKey of 2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-dichloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid?
The InChIKey is PMAHIFZGWJQMHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N4O6/c25-11-6-14(21(34)16(26)7-11)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-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-dichloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid?
2-[3-(6-carbamimidoyl-1H-benzimidazol-2-yl)-5-(3,5-dichloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid has a molecular weight of 529.34 g/mol, XLogP of 4.54, 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-(3,5-dichloro-2-hydroxyphenyl)-4-hydroxyphenyl]butanedioic acid is sourced from PubChem (CID 135450153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).