methyl 2-[(3-iodobenzoyl)amino]-4,5-dimethoxybenzoate

C17H16INO5 — CID 26176939

IUPACmethyl 2-[(3-iodobenzoyl)amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(I)c1
InChIInChI=1S/C17H16INO5/c1-22-14-8-12(17(21)24-3)13(9-15(14)23-2)19-16(20)10-5-4-6-11(18)7-10/h4-9H,1-3H3,(H,19,20)
InChIKeyMFTHHTCNUTVOEM-UHFFFAOYSA-N
MW441.22 g/mol
LogP3.35
Rot. Bonds5

About methyl 2-[(3-iodobenzoyl)amino]-4,5-dimethoxybenzoate

methyl 2-[(3-iodobenzoyl)amino]-4,5-dimethoxybenzoate (PubChem CID 26176939) has the molecular formula C17H16INO5 and a molecular weight of 441.22 g/mol. Its IUPAC name is methyl 2-[(3-iodobenzoyl)amino]-4,5-dimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(3-iodobenzoyl)amino]-4,5-dimethoxybenzoate
PubChem CID26176939
Molecular FormulaC17H16INO5
Molecular Weight441.22 g/mol
Exact Mass441.01
IUPAC Namemethyl 2-[(3-iodobenzoyl)amino]-4,5-dimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(I)c1
InChIInChI=1S/C17H16INO5/c1-22-14-8-12(17(21)24-3)13(9-15(14)23-2)19-16(20)10-5-4-6-11(18)7-10/h4-9H,1-3H3,(H,19,20)
InChIKeyMFTHHTCNUTVOEM-UHFFFAOYSA-N
XLogP3.35
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.22
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(3-iodobenzoyl)amino]benzoate
CID 1019242
methyl 2-[(3-fluoro-4-methoxybenzoyl)amino]-4,5-dimethoxybenzoate
CID 27845329
methyl 2-[(3,4-difluorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 17428347
methyl 4,5-dimethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate
CID 18876261
2-[(3-chlorobenzoyl)amino]-4,5-dimethoxybenzoic acid
CID 16777026
N-(3-amino-4-methoxyphenyl)-3-iodobenzamide
CID 43599948
methyl 2-[(2,3-dichlorophenyl)carbamoylamino]-4,5-dimethoxybenzoate
CID 1296628
N'-(3-iodobenzoyl)-3,4,5-trimethoxybenzohydrazide
CID 2715629
methyl 3-[(4-chloro-2,5-dimethoxyphenyl)carbamoyl]benzoate
CID 46485057
N-(4-benzamido-2,5-dimethoxyphenyl)benzamide
CID 1053126
methyl 4-(difluoromethoxy)-2-[(3,5-dimethoxybenzoyl)amino]-5-methoxybenzoate
CID 55518993
methyl 4,5-dimethoxy-2-[[(2S)-2-methyl-3-oxo-4H-1,4-benzothiazine-6-carbonyl]amino]benzoate
CID 26176710

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-iodobenzoyl)amino]-4,5-dimethoxybenzoate?
The IUPAC name of methyl 2-[(3-iodobenzoyl)amino]-4,5-dimethoxybenzoate (CID 26176939) is methyl 2-[(3-iodobenzoyl)amino]-4,5-dimethoxybenzoate.
What is the SMILES notation for methyl 2-[(3-iodobenzoyl)amino]-4,5-dimethoxybenzoate?
The canonical SMILES for methyl 2-[(3-iodobenzoyl)amino]-4,5-dimethoxybenzoate is COC(=O)c1cc(OC)c(OC)cc1NC(=O)c1cccc(I)c1.
What is the InChIKey of methyl 2-[(3-iodobenzoyl)amino]-4,5-dimethoxybenzoate?
The InChIKey is MFTHHTCNUTVOEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16INO5/c1-22-14-8-12(17(21)24-3)13(9-15(14)23-2)19-16(20)10-5-4-6-11(18)7-10/h4-9H,1-3H3,(H,19,20).
What are the key properties of methyl 2-[(3-iodobenzoyl)amino]-4,5-dimethoxybenzoate?
methyl 2-[(3-iodobenzoyl)amino]-4,5-dimethoxybenzoate has a molecular weight of 441.22 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-iodobenzoyl)amino]-4,5-dimethoxybenzoate is sourced from PubChem (CID 26176939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).