[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate

C17H14Cl3NO4 — CID 16505344

IUPAC[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OC(C)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H14Cl3NO4/c1-9(16(22)21-14-8-11(19)3-5-13(14)20)25-17(23)12-7-10(18)4-6-15(12)24-2/h3-9H,1-2H3,(H,21,22)
InChIKeyRSCBLAQOJFJPCJ-UHFFFAOYSA-N
MW402.66 g/mol
LogP4.84
Rot. Bonds5

About [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate

[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate (PubChem CID 16505344) has the molecular formula C17H14Cl3NO4 and a molecular weight of 402.66 g/mol. Its IUPAC name is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate.

Molecular Properties

Compound Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
PubChem CID16505344
Molecular FormulaC17H14Cl3NO4
Molecular Weight402.66 g/mol
Exact Mass401.00
IUPAC Name[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
SMILESCOc1ccc(Cl)cc1C(=O)OC(C)C(=O)Nc1cc(Cl)ccc1Cl
InChIInChI=1S/C17H14Cl3NO4/c1-9(16(22)21-14-8-11(19)3-5-13(14)20)25-17(23)12-7-10(18)4-6-15(12)24-2/h3-9H,1-2H3,(H,21,22)
InChIKeyRSCBLAQOJFJPCJ-UHFFFAOYSA-N
XLogP4.84
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.66
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-(2-methoxy-5-methylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738415
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2,5-dimethoxybenzoate
CID 7561151
[(2S)-1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738422
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-methoxybenzoate
CID 2506054
[(2R)-1-(4-acetamidoanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7581899
[(2S)-1-(2,4-difluoroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 8738420
[(2S)-1-oxo-1-(2-phenylanilino)propan-2-yl] 5-chloro-2-methoxybenzoate
CID 7582150
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 7771425
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-hydroxy-5-methylbenzoate
CID 7771423
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-chloro-5-sulfamoylbenzoate
CID 42984811
[(2R)-1-(4-ethylanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate
CID 7235578
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 2-chloro-4-fluorobenzoate
CID 16529440

Frequently Asked Questions

What is the IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate?
The IUPAC name of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate (CID 16505344) is [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate.
What is the SMILES notation for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate?
The canonical SMILES for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate is COc1ccc(Cl)cc1C(=O)OC(C)C(=O)Nc1cc(Cl)ccc1Cl.
What is the InChIKey of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate?
The InChIKey is RSCBLAQOJFJPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl3NO4/c1-9(16(22)21-14-8-11(19)3-5-13(14)20)25-17(23)12-7-10(18)4-6-15(12)24-2/h3-9H,1-2H3,(H,21,22).
What are the key properties of [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate?
[1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate has a molecular weight of 402.66 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 5-chloro-2-methoxybenzoate is sourced from PubChem (CID 16505344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).