2-[2-[[4-(N'-hydroxycarbamimidoyl)phenyl]carbamoyl]phenyl]benzoic acid

C21H17N3O4 — CID 59879871

IUPAC2-[2-[[4-(N'-hydroxycarbamimidoyl)phenyl]carbamoyl]phenyl]benzoic acid
SMILESNC(=NO)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H17N3O4/c22-19(24-28)13-9-11-14(12-10-13)23-20(25)17-7-3-1-5-15(17)16-6-2-4-8-18(16)21(26)27/h1-12,28H,(H2,22,24)(H,23,25)(H,26,27)
InChIKeyGPYVMYMXKLGHPT-UHFFFAOYSA-N
MW375.38 g/mol
LogP3.40
Rot. Bonds5

About 2-[2-[[4-(N'-hydroxycarbamimidoyl)phenyl]carbamoyl]phenyl]benzoic acid

2-[2-[[4-(N'-hydroxycarbamimidoyl)phenyl]carbamoyl]phenyl]benzoic acid (PubChem CID 59879871) has the molecular formula C21H17N3O4 and a molecular weight of 375.38 g/mol. Its IUPAC name is 2-[2-[[4-(N'-hydroxycarbamimidoyl)phenyl]carbamoyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[4-(N'-hydroxycarbamimidoyl)phenyl]carbamoyl]phenyl]benzoic acid
PubChem CID59879871
Molecular FormulaC21H17N3O4
Molecular Weight375.38 g/mol
Exact Mass375.12
IUPAC Name2-[2-[[4-(N'-hydroxycarbamimidoyl)phenyl]carbamoyl]phenyl]benzoic acid
SMILESNC(=NO)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C21H17N3O4/c22-19(24-28)13-9-11-14(12-10-13)23-20(25)17-7-3-1-5-15(17)16-6-2-4-8-18(16)21(26)27/h1-12,28H,(H2,22,24)(H,23,25)(H,26,27)
InChIKeyGPYVMYMXKLGHPT-UHFFFAOYSA-N
XLogP3.40
TPSA125.01 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.38
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[2-[(4-acetamidophenyl)carbamoyl]phenyl]benzoic acid
CID 1113667
2,3-difluoro-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 76948104
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-4-chlorobenzoic acid
CID 22626426
2-[(4-carboxyphenyl)carbamoyl]benzoic acid
CID 746560
5-acetamido-2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626009
2-[4-bromo-2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]benzoic acid
CID 22626239
2,6-dihydroxy-N-[4-[(E)-N'-hydroxycarbamimidoyl]phenyl]benzamide
CID 107690793
ethyl 2-[2-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]carbamoyl]phenyl]-5-(2-methylpropylcarbamoyl)benzoate
CID 18685488
ethyl (NZ)-N-[amino-[4-[[2-[2-(hydroxycarbamoyl)phenyl]benzoyl]amino]phenyl]methylidene]carbamate
CID 18685497
2-[2-[[4-[(4-morpholin-4-ylphenyl)carbamoyl]phenyl]carbamoyl]phenyl]benzoic acid
CID 24984100
2-[2-[(4-carbamimidoylphenyl)carbamoyl]phenyl]-5-methoxybenzoic acid
CID 22626495
4-tert-butyl-N-[4-(N'-hydroxycarbamimidoyl)phenyl]benzamide
CID 2908825

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[4-(N'-hydroxycarbamimidoyl)phenyl]carbamoyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[[4-(N'-hydroxycarbamimidoyl)phenyl]carbamoyl]phenyl]benzoic acid (CID 59879871) is 2-[2-[[4-(N'-hydroxycarbamimidoyl)phenyl]carbamoyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[[4-(N'-hydroxycarbamimidoyl)phenyl]carbamoyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[[4-(N'-hydroxycarbamimidoyl)phenyl]carbamoyl]phenyl]benzoic acid is NC(=NO)c1ccc(NC(=O)c2ccccc2-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[2-[[4-(N'-hydroxycarbamimidoyl)phenyl]carbamoyl]phenyl]benzoic acid?
The InChIKey is GPYVMYMXKLGHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N3O4/c22-19(24-28)13-9-11-14(12-10-13)23-20(25)17-7-3-1-5-15(17)16-6-2-4-8-18(16)21(26)27/h1-12,28H,(H2,22,24)(H,23,25)(H,26,27).
What are the key properties of 2-[2-[[4-(N'-hydroxycarbamimidoyl)phenyl]carbamoyl]phenyl]benzoic acid?
2-[2-[[4-(N'-hydroxycarbamimidoyl)phenyl]carbamoyl]phenyl]benzoic acid has a molecular weight of 375.38 g/mol, XLogP of 3.40, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[4-(N'-hydroxycarbamimidoyl)phenyl]carbamoyl]phenyl]benzoic acid is sourced from PubChem (CID 59879871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).