[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate

C18H17ClFNO5 — CID 18777215

IUPAC[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2ccc(F)cc2Cl)c(OC)c1
InChIInChI=1S/C18H17ClFNO5/c1-10(17(22)21-15-7-4-11(20)8-14(15)19)26-18(23)13-6-5-12(24-2)9-16(13)25-3/h4-10H,1-3H3,(H,21,22)
InChIKeyNVWNQPISKGQXLG-UHFFFAOYSA-N
MW381.79 g/mol
LogP3.68
Rot. Bonds6

About [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate

[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate (PubChem CID 18777215) has the molecular formula C18H17ClFNO5 and a molecular weight of 381.79 g/mol. Its IUPAC name is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate.

Molecular Properties

Compound Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
PubChem CID18777215
Molecular FormulaC18H17ClFNO5
Molecular Weight381.79 g/mol
Exact Mass381.08
IUPAC Name[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
SMILESCOc1ccc(C(=O)OC(C)C(=O)Nc2ccc(F)cc2Cl)c(OC)c1
InChIInChI=1S/C18H17ClFNO5/c1-10(17(22)21-15-7-4-11(20)8-14(15)19)26-18(23)13-6-5-12(24-2)9-16(13)25-3/h4-10H,1-3H3,(H,21,22)
InChIKeyNVWNQPISKGQXLG-UHFFFAOYSA-N
XLogP3.68
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.79
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 4-methoxynaphthalene-1-carboxylate
CID 8596572
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 2629772
[1-(2,4-dimethylanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 46619952
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-amino-4-chlorobenzoate
CID 7864474
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate
CID 46619956
(2S)-N-(2-chloro-4-fluorophenyl)-2-(3,5-dimethoxyphenoxy)propanamide
CID 7713955
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2-iodobenzoate
CID 16521739
[(2S)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488888
(2S)-N-(2-chloro-4-fluorophenyl)-2-(2-methoxyphenoxy)propanamide
CID 7834391
(2R)-N-(2-chloro-4-fluorophenyl)-2-(2-methoxyphenoxy)propanamide
CID 7834392
[(2R)-1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,6-dichlorobenzoate
CID 2488890
methyl 2-[2-(2-chloro-4-fluoroanilino)-2-oxoethoxy]-4-methoxybenzoate
CID 7704925

Frequently Asked Questions

What is the IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate?
The IUPAC name of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate (CID 18777215) is [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate.
What is the SMILES notation for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate?
The canonical SMILES for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate is COc1ccc(C(=O)OC(C)C(=O)Nc2ccc(F)cc2Cl)c(OC)c1.
What is the InChIKey of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate?
The InChIKey is NVWNQPISKGQXLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClFNO5/c1-10(17(22)21-15-7-4-11(20)8-14(15)19)26-18(23)13-6-5-12(24-2)9-16(13)25-3/h4-10H,1-3H3,(H,21,22).
What are the key properties of [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate?
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate has a molecular weight of 381.79 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 2,4-dimethoxybenzoate is sourced from PubChem (CID 18777215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).