(2-benzoyl-4-carbamimidoylphenyl) benzoate

C21H16N2O3 — CID 13106796

IUPAC(2-benzoyl-4-carbamimidoylphenyl) benzoate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccccc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C21H16N2O3/c22-20(23)16-11-12-18(26-21(25)15-9-5-2-6-10-15)17(13-16)19(24)14-7-3-1-4-8-14/h1-13H,(H3,22,23)
InChIKeyBBUNUCOKMLPHRN-UHFFFAOYSA-N
MW344.37 g/mol
LogP3.42
Rot. Bonds5

About (2-benzoyl-4-carbamimidoylphenyl) benzoate

(2-benzoyl-4-carbamimidoylphenyl) benzoate (PubChem CID 13106796) has the molecular formula C21H16N2O3 and a molecular weight of 344.37 g/mol. Its IUPAC name is (2-benzoyl-4-carbamimidoylphenyl) benzoate.

Molecular Properties

Compound Name(2-benzoyl-4-carbamimidoylphenyl) benzoate
PubChem CID13106796
Molecular FormulaC21H16N2O3
Molecular Weight344.37 g/mol
Exact Mass344.12
IUPAC Name(2-benzoyl-4-carbamimidoylphenyl) benzoate
SMILES[H]/N=C(\N)c1ccc(OC(=O)c2ccccc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C21H16N2O3/c22-20(23)16-11-12-18(26-21(25)15-9-5-2-6-10-15)17(13-16)19(24)14-7-3-1-4-8-14/h1-13H,(H3,22,23)
InChIKeyBBUNUCOKMLPHRN-UHFFFAOYSA-N
XLogP3.42
TPSA93.24 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 53.42
H-Bond Donors ≤ 52
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': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(2-benzoyl-4-carbamimidoylphenyl) benzoate;carbonic acid
CID 70057851
(2-benzoyl-4-carbamimidoylphenyl) 3-(3-acetyloxyphenyl)propanoate
CID 57216460
4-(2-phenoxybenzoyl)benzenecarboximidamide
CID 71388814
(4-carbamimidoylphenyl) benzoate;2,2,2-trifluoroacetic acid
CID 167762216
(2-benzoyl-4,5-dimethoxyphenyl) benzoate
CID 141249986
(2,4-dibromophenyl) 4-benzoylbenzoate
CID 2316078
(2-carbamoylphenyl) 4-phenylbenzoate
CID 139568532
4-(4-carboxybenzoyl)oxybenzene-1,3-dicarboxylic acid
CID 70551484
benzenecarboximidamide;sulfane
CID 172701796
[4-tert-butyl-2-(4-chlorobenzenecarboximidoyl)phenyl] benzoate
CID 146420895
[2-(2-benzoyloxy-4,5-dibromobenzoyl)-4,5-dibromophenyl] benzoate
CID 141250024
(6-carbamimidoylnaphthalen-2-yl) 4-aminobenzoate
CID 13176884

Frequently Asked Questions

What is the IUPAC name of (2-benzoyl-4-carbamimidoylphenyl) benzoate?
The IUPAC name of (2-benzoyl-4-carbamimidoylphenyl) benzoate (CID 13106796) is (2-benzoyl-4-carbamimidoylphenyl) benzoate.
What is the SMILES notation for (2-benzoyl-4-carbamimidoylphenyl) benzoate?
The canonical SMILES for (2-benzoyl-4-carbamimidoylphenyl) benzoate is [H]/N=C(\N)c1ccc(OC(=O)c2ccccc2)c(C(=O)c2ccccc2)c1.
What is the InChIKey of (2-benzoyl-4-carbamimidoylphenyl) benzoate?
The InChIKey is BBUNUCOKMLPHRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3/c22-20(23)16-11-12-18(26-21(25)15-9-5-2-6-10-15)17(13-16)19(24)14-7-3-1-4-8-14/h1-13H,(H3,22,23).
What are the key properties of (2-benzoyl-4-carbamimidoylphenyl) benzoate?
(2-benzoyl-4-carbamimidoylphenyl) benzoate has a molecular weight of 344.37 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyl-4-carbamimidoylphenyl) benzoate is sourced from PubChem (CID 13106796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).