methyl 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylbenzoate

C17H16INO4 — CID 1301700

IUPACmethyl 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)COc2ccc(I)cc2)c1C
InChIInChI=1S/C17H16INO4/c1-11-14(17(21)22-2)4-3-5-15(11)19-16(20)10-23-13-8-6-12(18)7-9-13/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyZQBRKXJGJMHQJQ-UHFFFAOYSA-N
MW425.22 g/mol
LogP3.40
Rot. Bonds5

About methyl 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylbenzoate

methyl 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylbenzoate (PubChem CID 1301700) has the molecular formula C17H16INO4 and a molecular weight of 425.22 g/mol. Its IUPAC name is methyl 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylbenzoate
PubChem CID1301700
Molecular FormulaC17H16INO4
Molecular Weight425.22 g/mol
Exact Mass425.01
IUPAC Namemethyl 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)COc2ccc(I)cc2)c1C
InChIInChI=1S/C17H16INO4/c1-11-14(17(21)22-2)4-3-5-15(11)19-16(20)10-23-13-8-6-12(18)7-9-13/h3-9H,10H2,1-2H3,(H,19,20)
InChIKeyZQBRKXJGJMHQJQ-UHFFFAOYSA-N
XLogP3.40
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.22
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-2-methylbenzoate
CID 9349582
methyl 2-[[2-(4-methylphenoxy)acetyl]amino]benzoate
CID 836161
methyl 2-[[2-(4-chlorophenoxy)acetyl]amino]benzoate
CID 721359
methyl 2-[[2-(4-phenylphenoxy)acetyl]amino]benzoate
CID 1183013
methyl 3-[[2-(4-ethylphenoxy)acetyl]amino]-2-hydroxybenzoate
CID 56543383
3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-2-methylbenzoic acid
CID 40910613
N-(2,3-dichlorophenyl)-2-(4-iodophenoxy)acetamide
CID 55325965
3-[[2-(4-tert-butylphenoxy)acetyl]amino]-2-methylbenzoate
CID 6957833
methyl 3-[[2-(2,4-dichlorophenoxy)acetyl]amino]-2-methylbenzoate
CID 2208364
N-[3-[[2-(4-methoxyphenoxy)acetyl]amino]-2-methylphenyl]propanamide
CID 38300469
methyl 2-methyl-3-(3-methylbutanoylamino)benzoate
CID 17297258
methyl 3-(3-chloropropanoylamino)-2-methylbenzoate
CID 43699221

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylbenzoate (CID 1301700) is methyl 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylbenzoate is COC(=O)c1cccc(NC(=O)COc2ccc(I)cc2)c1C.
What is the InChIKey of methyl 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylbenzoate?
The InChIKey is ZQBRKXJGJMHQJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16INO4/c1-11-14(17(21)22-2)4-3-5-15(11)19-16(20)10-23-13-8-6-12(18)7-9-13/h3-9H,10H2,1-2H3,(H,19,20).
What are the key properties of methyl 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylbenzoate?
methyl 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylbenzoate has a molecular weight of 425.22 g/mol, XLogP of 3.40, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(4-iodophenoxy)acetyl]amino]-2-methylbenzoate is sourced from PubChem (CID 1301700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).