(4-bromophenyl)methyl 2-[(2-iodobenzoyl)amino]acetate

C16H13BrINO3 — CID 55307422

IUPAC(4-bromophenyl)methyl 2-[(2-iodobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccccc1I)OCc1ccc(Br)cc1
InChIInChI=1S/C16H13BrINO3/c17-12-7-5-11(6-8-12)10-22-15(20)9-19-16(21)13-3-1-2-4-14(13)18/h1-8H,9-10H2,(H,19,21)
InChIKeyIRBGBWXJVUYLTB-UHFFFAOYSA-N
MW474.09 g/mol
LogP3.53
Rot. Bonds5

About (4-bromophenyl)methyl 2-[(2-iodobenzoyl)amino]acetate

(4-bromophenyl)methyl 2-[(2-iodobenzoyl)amino]acetate (PubChem CID 55307422) has the molecular formula C16H13BrINO3 and a molecular weight of 474.09 g/mol. Its IUPAC name is (4-bromophenyl)methyl 2-[(2-iodobenzoyl)amino]acetate.

Molecular Properties

Compound Name(4-bromophenyl)methyl 2-[(2-iodobenzoyl)amino]acetate
PubChem CID55307422
Molecular FormulaC16H13BrINO3
Molecular Weight474.09 g/mol
Exact Mass472.91
IUPAC Name(4-bromophenyl)methyl 2-[(2-iodobenzoyl)amino]acetate
SMILESO=C(CNC(=O)c1ccccc1I)OCc1ccc(Br)cc1
InChIInChI=1S/C16H13BrINO3/c17-12-7-5-11(6-8-12)10-22-15(20)9-19-16(21)13-3-1-2-4-14(13)18/h1-8H,9-10H2,(H,19,21)
InChIKeyIRBGBWXJVUYLTB-UHFFFAOYSA-N
XLogP3.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.09
LogP ≤ 53.53
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

[2-(trifluoromethyl)phenyl]methyl 2-[(2-iodobenzoyl)amino]acetate
CID 55307467
(4-bromophenyl)methyl 2-[(3-methylbenzoyl)amino]acetate
CID 9363996
benzyl 2-[(5-bromofuran-2-carbonyl)amino]acetate
CID 7899424
(4-methylphenyl)methyl 2-[(2-fluorobenzoyl)amino]acetate
CID 2601985
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-[(2-iodobenzoyl)amino]acetate
CID 7229283
(2-benzamido-2-oxoethyl) 2-[(2-iodobenzoyl)amino]acetate
CID 55307473
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 2-[(2-iodobenzoyl)amino]acetate
CID 55307465
benzyl 2-[[2-(phenoxymethyl)benzoyl]amino]acetate
CID 32982202
bis[(4-bromophenyl)methyl] butanedioate
CID 91729053
benzyl 2-[(2-phenylacetyl)amino]acetate
CID 2168453
(4-chlorophenyl)methyl 2-[(2-ethoxybenzoyl)amino]acetate
CID 7807819
benzyl 2-[(2-pyrazol-1-ylbenzoyl)amino]acetate
CID 87002296

Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)methyl 2-[(2-iodobenzoyl)amino]acetate?
The IUPAC name of (4-bromophenyl)methyl 2-[(2-iodobenzoyl)amino]acetate (CID 55307422) is (4-bromophenyl)methyl 2-[(2-iodobenzoyl)amino]acetate.
What is the SMILES notation for (4-bromophenyl)methyl 2-[(2-iodobenzoyl)amino]acetate?
The canonical SMILES for (4-bromophenyl)methyl 2-[(2-iodobenzoyl)amino]acetate is O=C(CNC(=O)c1ccccc1I)OCc1ccc(Br)cc1.
What is the InChIKey of (4-bromophenyl)methyl 2-[(2-iodobenzoyl)amino]acetate?
The InChIKey is IRBGBWXJVUYLTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrINO3/c17-12-7-5-11(6-8-12)10-22-15(20)9-19-16(21)13-3-1-2-4-14(13)18/h1-8H,9-10H2,(H,19,21).
What are the key properties of (4-bromophenyl)methyl 2-[(2-iodobenzoyl)amino]acetate?
(4-bromophenyl)methyl 2-[(2-iodobenzoyl)amino]acetate has a molecular weight of 474.09 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)methyl 2-[(2-iodobenzoyl)amino]acetate is sourced from PubChem (CID 55307422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).