propan-2-yl 2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]acetate

C13H15ClINO4 — CID 56546801

IUPACpropan-2-yl 2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]acetate
SMILESCOc1cc(I)c(Cl)cc1C(=O)NCC(=O)OC(C)C
InChIInChI=1S/C13H15ClINO4/c1-7(2)20-12(17)6-16-13(18)8-4-9(14)10(15)5-11(8)19-3/h4-5,7H,6H2,1-3H3,(H,16,18)
InChIKeyRAIUWKJRTYPLRZ-UHFFFAOYSA-N
MW411.62 g/mol
LogP2.63
Rot. Bonds5

About propan-2-yl 2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]acetate

propan-2-yl 2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]acetate (PubChem CID 56546801) has the molecular formula C13H15ClINO4 and a molecular weight of 411.62 g/mol. Its IUPAC name is propan-2-yl 2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]acetate
PubChem CID56546801
Molecular FormulaC13H15ClINO4
Molecular Weight411.62 g/mol
Exact Mass410.97
IUPAC Namepropan-2-yl 2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]acetate
SMILESCOc1cc(I)c(Cl)cc1C(=O)NCC(=O)OC(C)C
InChIInChI=1S/C13H15ClINO4/c1-7(2)20-12(17)6-16-13(18)8-4-9(14)10(15)5-11(8)19-3/h4-5,7H,6H2,1-3H3,(H,16,18)
InChIKeyRAIUWKJRTYPLRZ-UHFFFAOYSA-N
XLogP2.63
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.62
LogP ≤ 52.63
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

5-chloro-N-(2-hydroxyethyl)-4-iodo-2-methoxybenzamide
CID 43419592
5-chloro-N-(2-hydroxy-4-methylpentyl)-4-iodo-2-methoxybenzamide
CID 103771614
5-chloro-N-(3,3-difluoro-2-hydroxypropyl)-4-iodo-2-methoxybenzamide
CID 103770514
5-chloro-4-iodo-2-methoxy-N-[3-(methylamino)propyl]benzamide
CID 119432128
5-chloro-N-[2-(ethylamino)ethyl]-4-iodo-2-methoxybenzamide
CID 119507340
5-chloro-N-(3-hydroxy-2,3-dimethylbutan-2-yl)-4-iodo-2-methoxybenzamide
CID 106181558
5-chloro-N-(1-hydroxy-3-methylbutan-2-yl)-4-iodo-2-methoxybenzamide
CID 79253137
5-chloro-N-[3-(hydroxymethyl)pentan-3-yl]-4-iodo-2-methoxybenzamide
CID 62522447
5-chloro-4-iodo-2-methoxy-N-[(3,4,5-trimethoxyphenyl)methyl]benzamide
CID 55606907
5-chloro-N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-4-iodo-2-methoxybenzamide
CID 103839551
4-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]-3-methoxybutanoic acid
CID 103153008
5-chloro-N-(3-hydroxy-4-methoxybutyl)-4-iodo-2-methoxybenzamide
CID 103877149

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]acetate?
The IUPAC name of propan-2-yl 2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]acetate (CID 56546801) is propan-2-yl 2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]acetate.
What is the SMILES notation for propan-2-yl 2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]acetate?
The canonical SMILES for propan-2-yl 2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]acetate is COc1cc(I)c(Cl)cc1C(=O)NCC(=O)OC(C)C.
What is the InChIKey of propan-2-yl 2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]acetate?
The InChIKey is RAIUWKJRTYPLRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClINO4/c1-7(2)20-12(17)6-16-13(18)8-4-9(14)10(15)5-11(8)19-3/h4-5,7H,6H2,1-3H3,(H,16,18).
What are the key properties of propan-2-yl 2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]acetate?
propan-2-yl 2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]acetate has a molecular weight of 411.62 g/mol, XLogP of 2.63, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(5-chloro-4-iodo-2-methoxybenzoyl)amino]acetate is sourced from PubChem (CID 56546801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).