5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid

C29H20I2N2O6 — CID 3118187

IUPAC5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid
SMILESO=C(Nc1ccc(Cc2ccc(NC(=O)c3ccccc3I)c(C(=O)O)c2)cc1C(=O)O)c1ccccc1I
InChIInChI=1S/C29H20I2N2O6/c30-22-7-3-1-5-18(22)26(34)32-24-11-9-16(14-20(24)28(36)37)13-17-10-12-25(21(15-17)29(38)39)33-27(35)19-6-2-4-8-23(19)31/h1-12,14-15H,13H2,(H,32,34)(H,33,35)(H,36,37)(H,38,39)
InChIKeyJFKBRXNPDCFNQP-UHFFFAOYSA-N
MW746.30 g/mol
LogP6.39
Rot. Bonds8

About 5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid

5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid (PubChem CID 3118187) has the molecular formula C29H20I2N2O6 and a molecular weight of 746.30 g/mol. Its IUPAC name is 5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid
PubChem CID3118187
Molecular FormulaC29H20I2N2O6
Molecular Weight746.30 g/mol
Exact Mass745.94
IUPAC Name5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid
SMILESO=C(Nc1ccc(Cc2ccc(NC(=O)c3ccccc3I)c(C(=O)O)c2)cc1C(=O)O)c1ccccc1I
InChIInChI=1S/C29H20I2N2O6/c30-22-7-3-1-5-18(22)26(34)32-24-11-9-16(14-20(24)28(36)37)13-17-10-12-25(21(15-17)29(38)39)33-27(35)19-6-2-4-8-23(19)31/h1-12,14-15H,13H2,(H,32,34)(H,33,35)(H,36,37)(H,38,39)
InChIKeyJFKBRXNPDCFNQP-UHFFFAOYSA-N
XLogP6.39
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.30
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-benzamido-5-[(4-benzamido-3-carboxyphenyl)methyl]benzoic acid
CID 2261273
5-[[3-carboxy-4-[(2-ethoxybenzoyl)amino]phenyl]methyl]-2-[(2-ethoxybenzoyl)amino]benzoic acid
CID 17296846
5-[[3-carboxy-4-[(3-methylbenzoyl)amino]phenyl]methyl]-2-[(3-methylbenzoyl)amino]benzoic acid
CID 131976762
4-bromo-2-[(2-iodobenzoyl)amino]benzoic acid
CID 60916636
2-hydroxy-5-[(2-iodobenzoyl)amino]benzoic acid
CID 16773138
5-[[3-carboxy-4-[(3,4-dimethylbenzoyl)amino]phenyl]methyl]-2-[(3,4-dimethylbenzoyl)amino]benzoic acid
CID 59271152
5-[[3-acetyl-4-(1-phenylethenylamino)phenyl]methyl]-2-(1-phenylethenylamino)benzoic acid
CID 142938275
2-[2-[(2-iodobenzoyl)amino]phenyl]acetic acid
CID 62535711
N-(4-anilinophenyl)-2-[(2-iodobenzoyl)amino]benzamide
CID 4941925
5-[[3-carboxy-4-(2-methylprop-2-enoylamino)phenyl]methyl]-2-(2-methylprop-2-enoylamino)benzoic acid
CID 4689214
2-[(2-iodobenzoyl)amino]-3,5-dimethylbenzoic acid
CID 63112144
2-iodo-N-(4-phenylmethoxyphenyl)benzamide
CID 615692

Frequently Asked Questions

What is the IUPAC name of 5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid?
The IUPAC name of 5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid (CID 3118187) is 5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid.
What is the SMILES notation for 5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid?
The canonical SMILES for 5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid is O=C(Nc1ccc(Cc2ccc(NC(=O)c3ccccc3I)c(C(=O)O)c2)cc1C(=O)O)c1ccccc1I.
What is the InChIKey of 5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid?
The InChIKey is JFKBRXNPDCFNQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H20I2N2O6/c30-22-7-3-1-5-18(22)26(34)32-24-11-9-16(14-20(24)28(36)37)13-17-10-12-25(21(15-17)29(38)39)33-27(35)19-6-2-4-8-23(19)31/h1-12,14-15H,13H2,(H,32,34)(H,33,35)(H,36,37)(H,38,39).
What are the key properties of 5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid?
5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid has a molecular weight of 746.30 g/mol, XLogP of 6.39, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-carboxy-4-[(2-iodobenzoyl)amino]phenyl]methyl]-2-[(2-iodobenzoyl)amino]benzoic acid is sourced from PubChem (CID 3118187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).