2-iodo-5-[(3,4,5-trimethoxybenzoyl)amino]benzoic acid

C17H16INO6 — CID 2974192

IUPAC2-iodo-5-[(3,4,5-trimethoxybenzoyl)amino]benzoic acid
SMILESCOc1cc(C(=O)Nc2ccc(I)c(C(=O)O)c2)cc(OC)c1OC
InChIInChI=1S/C17H16INO6/c1-23-13-6-9(7-14(24-2)15(13)25-3)16(20)19-10-4-5-12(18)11(8-10)17(21)22/h4-8H,1-3H3,(H,19,20)(H,21,22)
InChIKeyZGYVYMUZYPVPON-UHFFFAOYSA-N
MW457.22 g/mol
LogP3.27
Rot. Bonds6

About 2-iodo-5-[(3,4,5-trimethoxybenzoyl)amino]benzoic acid

2-iodo-5-[(3,4,5-trimethoxybenzoyl)amino]benzoic acid (PubChem CID 2974192) has the molecular formula C17H16INO6 and a molecular weight of 457.22 g/mol. Its IUPAC name is 2-iodo-5-[(3,4,5-trimethoxybenzoyl)amino]benzoic acid.

Molecular Properties

Compound Name2-iodo-5-[(3,4,5-trimethoxybenzoyl)amino]benzoic acid
PubChem CID2974192
Molecular FormulaC17H16INO6
Molecular Weight457.22 g/mol
Exact Mass457.00
IUPAC Name2-iodo-5-[(3,4,5-trimethoxybenzoyl)amino]benzoic acid
SMILESCOc1cc(C(=O)Nc2ccc(I)c(C(=O)O)c2)cc(OC)c1OC
InChIInChI=1S/C17H16INO6/c1-23-13-6-9(7-14(24-2)15(13)25-3)16(20)19-10-4-5-12(18)11(8-10)17(21)22/h4-8H,1-3H3,(H,19,20)(H,21,22)
InChIKeyZGYVYMUZYPVPON-UHFFFAOYSA-N
XLogP3.27
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.22
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-benzamido-2-iodobenzoic acid
CID 2974228
3,4,5-trimethoxy-N-[3-[(3,4,5-trimethoxybenzoyl)amino]phenyl]benzamide
CID 4578304
N-(4-chlorophenyl)-3,4,5-trimethoxybenzamide
CID 692739
N-(4-benzamido-3-bromophenyl)-3,4,5-trimethoxybenzamide
CID 3117342
N-(4-ethynylphenyl)-3,4,5-trimethoxybenzamide
CID 91398084
3,4,5-trimethoxy-N-(3-methoxy-4-propan-2-yloxyphenyl)benzamide
CID 26435232
3,4,5-trimethoxy-N-(4-phenyldiazenylphenyl)benzamide
CID 3504342
5-bromo-2-iodo-N-(3,4,5-trimethoxyphenyl)benzamide
CID 34749976
N-[4-(1-hydroxyethyl)phenyl]-3,4,5-trimethoxybenzamide
CID 91676904
(E)-3-[4-[(3,4,5-trimethoxybenzoyl)amino]phenyl]prop-2-enoic acid
CID 21486337
N-(1,3-dioxoisoindol-5-yl)-3,4,5-trimethoxybenzamide
CID 2230182
3,4,5-trimethoxy-N-(4-methoxy-3-nitrophenyl)benzamide
CID 17101962

Frequently Asked Questions

What is the IUPAC name of 2-iodo-5-[(3,4,5-trimethoxybenzoyl)amino]benzoic acid?
The IUPAC name of 2-iodo-5-[(3,4,5-trimethoxybenzoyl)amino]benzoic acid (CID 2974192) is 2-iodo-5-[(3,4,5-trimethoxybenzoyl)amino]benzoic acid.
What is the SMILES notation for 2-iodo-5-[(3,4,5-trimethoxybenzoyl)amino]benzoic acid?
The canonical SMILES for 2-iodo-5-[(3,4,5-trimethoxybenzoyl)amino]benzoic acid is COc1cc(C(=O)Nc2ccc(I)c(C(=O)O)c2)cc(OC)c1OC.
What is the InChIKey of 2-iodo-5-[(3,4,5-trimethoxybenzoyl)amino]benzoic acid?
The InChIKey is ZGYVYMUZYPVPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16INO6/c1-23-13-6-9(7-14(24-2)15(13)25-3)16(20)19-10-4-5-12(18)11(8-10)17(21)22/h4-8H,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-iodo-5-[(3,4,5-trimethoxybenzoyl)amino]benzoic acid?
2-iodo-5-[(3,4,5-trimethoxybenzoyl)amino]benzoic acid has a molecular weight of 457.22 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-iodo-5-[(3,4,5-trimethoxybenzoyl)amino]benzoic acid is sourced from PubChem (CID 2974192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).