2-ethoxycarbonyl-4,5-bis(2-iodoanilino)benzoic acid

C22H18I2N2O4 — CID 67705724

IUPAC2-ethoxycarbonyl-4,5-bis(2-iodoanilino)benzoic acid
SMILESCCOC(=O)c1cc(Nc2ccccc2I)c(Nc2ccccc2I)cc1C(=O)O
InChIInChI=1S/C22H18I2N2O4/c1-2-30-22(29)14-12-20(26-18-10-6-4-8-16(18)24)19(11-13(14)21(27)28)25-17-9-5-3-7-15(17)23/h3-12,25-26H,2H2,1H3,(H,27,28)
InChIKeyUBWHTXOZSBEWSH-UHFFFAOYSA-N
MW628.20 g/mol
LogP6.26
Rot. Bonds7

About 2-ethoxycarbonyl-4,5-bis(2-iodoanilino)benzoic acid

2-ethoxycarbonyl-4,5-bis(2-iodoanilino)benzoic acid (PubChem CID 67705724) has the molecular formula C22H18I2N2O4 and a molecular weight of 628.20 g/mol. Its IUPAC name is 2-ethoxycarbonyl-4,5-bis(2-iodoanilino)benzoic acid.

Molecular Properties

Compound Name2-ethoxycarbonyl-4,5-bis(2-iodoanilino)benzoic acid
PubChem CID67705724
Molecular FormulaC22H18I2N2O4
Molecular Weight628.20 g/mol
Exact Mass627.94
IUPAC Name2-ethoxycarbonyl-4,5-bis(2-iodoanilino)benzoic acid
SMILESCCOC(=O)c1cc(Nc2ccccc2I)c(Nc2ccccc2I)cc1C(=O)O
InChIInChI=1S/C22H18I2N2O4/c1-2-30-22(29)14-12-20(26-18-10-6-4-8-16(18)24)19(11-13(14)21(27)28)25-17-9-5-3-7-15(17)23/h3-12,25-26H,2H2,1H3,(H,27,28)
InChIKeyUBWHTXOZSBEWSH-UHFFFAOYSA-N
XLogP6.26
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.20
LogP ≤ 56.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-amino-3-chloro-2-(2-iodoanilino)benzoate
CID 107193729
ethyl 2-(2-aminoanilino)benzoate
CID 131846844
barium(2+);2-ethoxycarbonylbenzoic acid;hydride
CID 174858684
ethene;2-ethoxycarbonylbenzoic acid
CID 159652266
ethyl 5-amino-2-(4-chloro-2-iodoanilino)benzoate
CID 107637817
ethyl 3-amino-2-(4-chloro-2-iodoanilino)benzoate
CID 107637830
ethyl 2-[[3-[(2-ethoxycarbonylphenyl)carbamoyl]benzoyl]amino]benzoate
CID 4013454
ethyl 2-(4-chloroanilino)benzoate
CID 82535773
ethyl 2-[4-(methanesulfonamido)anilino]benzoate
CID 112989811
ethyl benzoate;phthalic acid
CID 159584831
ethyl 5-[(2-iodophenyl)sulfamoyl]-1H-pyrazole-4-carboxylate
CID 60712737
4-ethoxycarbonylbenzene-1,3-dicarboxylic acid;hydrate
CID 174539345

Frequently Asked Questions

What is the IUPAC name of 2-ethoxycarbonyl-4,5-bis(2-iodoanilino)benzoic acid?
The IUPAC name of 2-ethoxycarbonyl-4,5-bis(2-iodoanilino)benzoic acid (CID 67705724) is 2-ethoxycarbonyl-4,5-bis(2-iodoanilino)benzoic acid.
What is the SMILES notation for 2-ethoxycarbonyl-4,5-bis(2-iodoanilino)benzoic acid?
The canonical SMILES for 2-ethoxycarbonyl-4,5-bis(2-iodoanilino)benzoic acid is CCOC(=O)c1cc(Nc2ccccc2I)c(Nc2ccccc2I)cc1C(=O)O.
What is the InChIKey of 2-ethoxycarbonyl-4,5-bis(2-iodoanilino)benzoic acid?
The InChIKey is UBWHTXOZSBEWSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18I2N2O4/c1-2-30-22(29)14-12-20(26-18-10-6-4-8-16(18)24)19(11-13(14)21(27)28)25-17-9-5-3-7-15(17)23/h3-12,25-26H,2H2,1H3,(H,27,28).
What are the key properties of 2-ethoxycarbonyl-4,5-bis(2-iodoanilino)benzoic acid?
2-ethoxycarbonyl-4,5-bis(2-iodoanilino)benzoic acid has a molecular weight of 628.20 g/mol, XLogP of 6.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxycarbonyl-4,5-bis(2-iodoanilino)benzoic acid is sourced from PubChem (CID 67705724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).