[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate

C17H15ClINO4 — CID 55320034

IUPAC[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccc(I)cc1
InChIInChI=1S/C17H15ClINO4/c1-10(24-17(22)11-3-6-13(19)7-4-11)16(21)20-14-9-12(18)5-8-15(14)23-2/h3-10H,1-2H3,(H,20,21)
InChIKeyFMUXMTRGPIUSDE-UHFFFAOYSA-N
MW459.67 g/mol
LogP4.14
Rot. Bonds5

About [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate (PubChem CID 55320034) has the molecular formula C17H15ClINO4 and a molecular weight of 459.67 g/mol. Its IUPAC name is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate.

Molecular Properties

Compound Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate
PubChem CID55320034
Molecular FormulaC17H15ClINO4
Molecular Weight459.67 g/mol
Exact Mass458.97
IUPAC Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccc(I)cc1
InChIInChI=1S/C17H15ClINO4/c1-10(24-17(22)11-3-6-13(19)7-4-11)16(21)20-14-9-12(18)5-8-15(14)23-2/h3-10H,1-2H3,(H,20,21)
InChIKeyFMUXMTRGPIUSDE-UHFFFAOYSA-N
XLogP4.14
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.67
LogP ≤ 54.14
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

[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-methylbenzoate
CID 2506364
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-dimethylbenzoate
CID 3600010
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] benzoate
CID 17419639
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-ethylbenzoate
CID 2606991
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,4-diethoxybenzoate
CID 8708079
N-(5-chloro-2-methoxyphenyl)-4-iodobenzamide
CID 1047673
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-bromobenzoate
CID 2495461
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 16522333
methyl 4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoate
CID 17462373
methyl 4-[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]oxybenzoate
CID 7965358
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2506054
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952863

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate?
The IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate (CID 55320034) is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate.
What is the SMILES notation for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate?
The canonical SMILES for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate is COc1ccc(Cl)cc1NC(=O)C(C)OC(=O)c1ccc(I)cc1.
What is the InChIKey of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate?
The InChIKey is FMUXMTRGPIUSDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClINO4/c1-10(24-17(22)11-3-6-13(19)7-4-11)16(21)20-14-9-12(18)5-8-15(14)23-2/h3-10H,1-2H3,(H,20,21).
What are the key properties of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate?
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate has a molecular weight of 459.67 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 4-iodobenzoate is sourced from PubChem (CID 55320034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).