(4-iodophenyl)methyl 2-benzamidobenzoate

C21H16INO3 — CID 4601230

IUPAC(4-iodophenyl)methyl 2-benzamidobenzoate
SMILESO=C(Nc1ccccc1C(=O)OCc1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C21H16INO3/c22-17-12-10-15(11-13-17)14-26-21(25)18-8-4-5-9-19(18)23-20(24)16-6-2-1-3-7-16/h1-13H,14H2,(H,23,24)
InChIKeyQZNYDFTVLYLZAL-UHFFFAOYSA-N
MW457.27 g/mol
LogP4.90
Rot. Bonds5

About (4-iodophenyl)methyl 2-benzamidobenzoate

(4-iodophenyl)methyl 2-benzamidobenzoate (PubChem CID 4601230) has the molecular formula C21H16INO3 and a molecular weight of 457.27 g/mol. Its IUPAC name is (4-iodophenyl)methyl 2-benzamidobenzoate.

Molecular Properties

Compound Name(4-iodophenyl)methyl 2-benzamidobenzoate
PubChem CID4601230
Molecular FormulaC21H16INO3
Molecular Weight457.27 g/mol
Exact Mass457.02
IUPAC Name(4-iodophenyl)methyl 2-benzamidobenzoate
SMILESO=C(Nc1ccccc1C(=O)OCc1ccc(I)cc1)c1ccccc1
InChIInChI=1S/C21H16INO3/c22-17-12-10-15(11-13-17)14-26-21(25)18-8-4-5-9-19(18)23-20(24)16-6-2-1-3-7-16/h1-13H,14H2,(H,23,24)
InChIKeyQZNYDFTVLYLZAL-UHFFFAOYSA-N
XLogP4.90
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.27
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(4-carbamoylphenyl)methyl 2-benzamidobenzoate
CID 17410103
benzyl 2-[(3-methylbenzoyl)amino]benzoate
CID 956272
N-(2-benzoylphenyl)-4-iodobenzamide
CID 76851682
benzyl 2-fluoro-3-[(4-fluorobenzoyl)amino]benzoate
CID 172557349
3,3,3-trifluoropropyl 2-benzamidobenzoate
CID 9451697
benzyl 2-[(2-cyanoacetyl)amino]benzoate
CID 168523295
ethyl 2-[[4-(phenylcarbamoyl)benzoyl]amino]benzoate
CID 109049277
[2-(2-fluoroanilino)-2-oxoethyl] 2-benzamidobenzoate
CID 4576263
2-benzamidobenzamide
CID 702115
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
2-[[4-(phenoxymethyl)benzoyl]amino]benzamide
CID 924413
(4-carbamoylphenyl)methyl 2-(methylamino)benzoate
CID 18136279

Frequently Asked Questions

What is the IUPAC name of (4-iodophenyl)methyl 2-benzamidobenzoate?
The IUPAC name of (4-iodophenyl)methyl 2-benzamidobenzoate (CID 4601230) is (4-iodophenyl)methyl 2-benzamidobenzoate.
What is the SMILES notation for (4-iodophenyl)methyl 2-benzamidobenzoate?
The canonical SMILES for (4-iodophenyl)methyl 2-benzamidobenzoate is O=C(Nc1ccccc1C(=O)OCc1ccc(I)cc1)c1ccccc1.
What is the InChIKey of (4-iodophenyl)methyl 2-benzamidobenzoate?
The InChIKey is QZNYDFTVLYLZAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16INO3/c22-17-12-10-15(11-13-17)14-26-21(25)18-8-4-5-9-19(18)23-20(24)16-6-2-1-3-7-16/h1-13H,14H2,(H,23,24).
What are the key properties of (4-iodophenyl)methyl 2-benzamidobenzoate?
(4-iodophenyl)methyl 2-benzamidobenzoate has a molecular weight of 457.27 g/mol, XLogP of 4.90, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-iodophenyl)methyl 2-benzamidobenzoate is sourced from PubChem (CID 4601230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).