methyl 4-[2-[(3-iodobenzoyl)amino]acetyl]benzoate

C17H14INO4 — CID 58804838

IUPACmethyl 4-[2-[(3-iodobenzoyl)amino]acetyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)CNC(=O)c2cccc(I)c2)cc1
InChIInChI=1S/C17H14INO4/c1-23-17(22)12-7-5-11(6-8-12)15(20)10-19-16(21)13-3-2-4-14(18)9-13/h2-9H,10H2,1H3,(H,19,21)
InChIKeyMVYMHEQJFFWFAK-UHFFFAOYSA-N
MW423.21 g/mol
LogP2.69
Rot. Bonds5

About methyl 4-[2-[(3-iodobenzoyl)amino]acetyl]benzoate

methyl 4-[2-[(3-iodobenzoyl)amino]acetyl]benzoate (PubChem CID 58804838) has the molecular formula C17H14INO4 and a molecular weight of 423.21 g/mol. Its IUPAC name is methyl 4-[2-[(3-iodobenzoyl)amino]acetyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[(3-iodobenzoyl)amino]acetyl]benzoate
PubChem CID58804838
Molecular FormulaC17H14INO4
Molecular Weight423.21 g/mol
Exact Mass423.00
IUPAC Namemethyl 4-[2-[(3-iodobenzoyl)amino]acetyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)CNC(=O)c2cccc(I)c2)cc1
InChIInChI=1S/C17H14INO4/c1-23-17(22)12-7-5-11(6-8-12)15(20)10-19-16(21)13-3-2-4-14(18)9-13/h2-9H,10H2,1H3,(H,19,21)
InChIKeyMVYMHEQJFFWFAK-UHFFFAOYSA-N
XLogP2.69
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.21
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-methoxycarbonylbenzoyl)amino]acetic acid
CID 108786639
methyl 4-[2-[(4-propan-2-ylbenzoyl)amino]acetyl]benzoate
CID 164863189
methyl 3-(2-methylpropylcarbamoyl)benzoate
CID 108786629
N-(2-bromo-3-methoxypropyl)-3-iodobenzamide
CID 114310082
methyl 4-[[2-[(3-methylbenzoyl)amino]acetyl]amino]benzoate
CID 26583179
N-(2-bromopropyl)-3-iodobenzamide
CID 114308846
N-(2-amino-3-hydroxybutyl)-3-iodobenzamide
CID 64539149
N-(2-acetamidoethyl)-3-iodobenzamide
CID 7942065
3-methyl-N-phenacylbenzamide
CID 3417494
methyl 4-[[2-[(3-methoxybenzoyl)amino]acetyl]amino]benzoate
CID 26583191
N-(2-amino-2-methylpropyl)-3-iodobenzamide
CID 81482556
methyl 2-[(3-iodobenzoyl)amino]benzoate
CID 1019242

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(3-iodobenzoyl)amino]acetyl]benzoate?
The IUPAC name of methyl 4-[2-[(3-iodobenzoyl)amino]acetyl]benzoate (CID 58804838) is methyl 4-[2-[(3-iodobenzoyl)amino]acetyl]benzoate.
What is the SMILES notation for methyl 4-[2-[(3-iodobenzoyl)amino]acetyl]benzoate?
The canonical SMILES for methyl 4-[2-[(3-iodobenzoyl)amino]acetyl]benzoate is COC(=O)c1ccc(C(=O)CNC(=O)c2cccc(I)c2)cc1.
What is the InChIKey of methyl 4-[2-[(3-iodobenzoyl)amino]acetyl]benzoate?
The InChIKey is MVYMHEQJFFWFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14INO4/c1-23-17(22)12-7-5-11(6-8-12)15(20)10-19-16(21)13-3-2-4-14(18)9-13/h2-9H,10H2,1H3,(H,19,21).
What are the key properties of methyl 4-[2-[(3-iodobenzoyl)amino]acetyl]benzoate?
methyl 4-[2-[(3-iodobenzoyl)amino]acetyl]benzoate has a molecular weight of 423.21 g/mol, XLogP of 2.69, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(3-iodobenzoyl)amino]acetyl]benzoate is sourced from PubChem (CID 58804838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).