2-[(4-ethoxybenzoyl)amino]-3-iodobenzoic acid

C16H14INO4 — CID 91160017

IUPAC2-[(4-ethoxybenzoyl)amino]-3-iodobenzoic acid
SMILESCCOc1ccc(C(=O)Nc2c(I)cccc2C(=O)O)cc1
InChIInChI=1S/C16H14INO4/c1-2-22-11-8-6-10(7-9-11)15(19)18-14-12(16(20)21)4-3-5-13(14)17/h3-9H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyYSILCDVBQAIZEO-UHFFFAOYSA-N
MW411.20 g/mol
LogP3.64
Rot. Bonds5

About 2-[(4-ethoxybenzoyl)amino]-3-iodobenzoic acid

2-[(4-ethoxybenzoyl)amino]-3-iodobenzoic acid (PubChem CID 91160017) has the molecular formula C16H14INO4 and a molecular weight of 411.20 g/mol. Its IUPAC name is 2-[(4-ethoxybenzoyl)amino]-3-iodobenzoic acid.

Molecular Properties

Compound Name2-[(4-ethoxybenzoyl)amino]-3-iodobenzoic acid
PubChem CID91160017
Molecular FormulaC16H14INO4
Molecular Weight411.20 g/mol
Exact Mass411.00
IUPAC Name2-[(4-ethoxybenzoyl)amino]-3-iodobenzoic acid
SMILESCCOc1ccc(C(=O)Nc2c(I)cccc2C(=O)O)cc1
InChIInChI=1S/C16H14INO4/c1-2-22-11-8-6-10(7-9-11)15(19)18-14-12(16(20)21)4-3-5-13(14)17/h3-9H,2H2,1H3,(H,18,19)(H,20,21)
InChIKeyYSILCDVBQAIZEO-UHFFFAOYSA-N
XLogP3.64
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.20
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-ethoxybenzoyl)carbamothioylamino]-3,5-diiodobenzoic acid
CID 5198901
N-(2-acetamidophenyl)-4-ethoxybenzamide
CID 891466
4-ethoxy-N-[6-[(4-ethoxybenzoyl)amino]-2-pyridinyl]benzamide
CID 4204904
4-ethoxy-N-(2-methyl-6-propan-2-ylphenyl)benzamide
CID 2701404
3-[(4-ethoxybenzoyl)carbamothioylamino]-2-methylbenzoic acid
CID 4507405
3,5-bis[(4-ethoxybenzoyl)amino]benzoic acid
CID 1369230
3-(4-ethoxybenzoyl)-2-hydroxybenzoic acid
CID 150759629
N-(4-ethoxyphenyl)-4-(2-phenoxyethoxy)benzamide
CID 4952680
O-[4-[(4-iodophenyl)carbamoyl]phenyl] N-(4-ethoxyphenyl)carbamothioate
CID 3294264
2-[[4-[(4-ethoxybenzoyl)amino]benzoyl]amino]benzoate
CID 9325388
N-[4-[(4-ethoxyphenyl)carbamoyl]phenyl]-2-(methoxymethyl)benzamide
CID 39089763
4-ethoxy-N-(4-iodo-2-methylphenyl)benzamide
CID 1350175

Frequently Asked Questions

What is the IUPAC name of 2-[(4-ethoxybenzoyl)amino]-3-iodobenzoic acid?
The IUPAC name of 2-[(4-ethoxybenzoyl)amino]-3-iodobenzoic acid (CID 91160017) is 2-[(4-ethoxybenzoyl)amino]-3-iodobenzoic acid.
What is the SMILES notation for 2-[(4-ethoxybenzoyl)amino]-3-iodobenzoic acid?
The canonical SMILES for 2-[(4-ethoxybenzoyl)amino]-3-iodobenzoic acid is CCOc1ccc(C(=O)Nc2c(I)cccc2C(=O)O)cc1.
What is the InChIKey of 2-[(4-ethoxybenzoyl)amino]-3-iodobenzoic acid?
The InChIKey is YSILCDVBQAIZEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14INO4/c1-2-22-11-8-6-10(7-9-11)15(19)18-14-12(16(20)21)4-3-5-13(14)17/h3-9H,2H2,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-[(4-ethoxybenzoyl)amino]-3-iodobenzoic acid?
2-[(4-ethoxybenzoyl)amino]-3-iodobenzoic acid has a molecular weight of 411.20 g/mol, XLogP of 3.64, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethoxybenzoyl)amino]-3-iodobenzoic acid is sourced from PubChem (CID 91160017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).