(2-benzoyl-4-carbamimidoylphenyl) benzoate;carbonic acid

C22H18N2O6 — CID 70057851

IUPAC(2-benzoyl-4-carbamimidoylphenyl) benzoate;carbonic acid
SMILESO=C(O)O.[H]/N=C(\N)c1ccc(OC(=O)c2ccccc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C21H16N2O3.CH2O3/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;2-1(3)4/h1-13H,(H3,22,23);(H2,2,3,4)
InChIKeyREDOOHLDWPRKJK-UHFFFAOYSA-N
MW406.39 g/mol
LogP3.64
Rot. Bonds5

About (2-benzoyl-4-carbamimidoylphenyl) benzoate;carbonic acid

(2-benzoyl-4-carbamimidoylphenyl) benzoate;carbonic acid (PubChem CID 70057851) has the molecular formula C22H18N2O6 and a molecular weight of 406.39 g/mol. Its IUPAC name is (2-benzoyl-4-carbamimidoylphenyl) benzoate;carbonic acid.

Molecular Properties

Compound Name(2-benzoyl-4-carbamimidoylphenyl) benzoate;carbonic acid
PubChem CID70057851
Molecular FormulaC22H18N2O6
Molecular Weight406.39 g/mol
Exact Mass406.12
IUPAC Name(2-benzoyl-4-carbamimidoylphenyl) benzoate;carbonic acid
SMILESO=C(O)O.[H]/N=C(\N)c1ccc(OC(=O)c2ccccc2)c(C(=O)c2ccccc2)c1
InChIInChI=1S/C21H16N2O3.CH2O3/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;2-1(3)4/h1-13H,(H3,22,23);(H2,2,3,4)
InChIKeyREDOOHLDWPRKJK-UHFFFAOYSA-N
XLogP3.64
TPSA150.77 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.39
LogP ≤ 53.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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
CID 13106796
(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
[4-tert-butyl-2-(4-chlorobenzenecarboximidoyl)phenyl] benzoate
CID 146420895
benzenecarboximidamide;sulfane
CID 172701796
[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;carbonic acid?
The IUPAC name of (2-benzoyl-4-carbamimidoylphenyl) benzoate;carbonic acid (CID 70057851) is (2-benzoyl-4-carbamimidoylphenyl) benzoate;carbonic acid.
What is the SMILES notation for (2-benzoyl-4-carbamimidoylphenyl) benzoate;carbonic acid?
The canonical SMILES for (2-benzoyl-4-carbamimidoylphenyl) benzoate;carbonic acid is O=C(O)O.[H]/N=C(\N)c1ccc(OC(=O)c2ccccc2)c(C(=O)c2ccccc2)c1.
What is the InChIKey of (2-benzoyl-4-carbamimidoylphenyl) benzoate;carbonic acid?
The InChIKey is REDOOHLDWPRKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O3.CH2O3/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;2-1(3)4/h1-13H,(H3,22,23);(H2,2,3,4).
What are the key properties of (2-benzoyl-4-carbamimidoylphenyl) benzoate;carbonic acid?
(2-benzoyl-4-carbamimidoylphenyl) benzoate;carbonic acid has a molecular weight of 406.39 g/mol, XLogP of 3.64, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-benzoyl-4-carbamimidoylphenyl) benzoate;carbonic acid is sourced from PubChem (CID 70057851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).