[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate

C20H20ClNO6 — CID 55471663

IUPAC[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20ClNO6/c1-12(20(24)22-15-10-14(21)5-7-16(15)25-2)28-19(23)8-4-13-3-6-17-18(9-13)27-11-26-17/h3,5-7,9-10,12H,4,8,11H2,1-2H3,(H,22,24)
InChIKeyZPFZAUMSVATGSL-UHFFFAOYSA-N
MW405.83 g/mol
LogP3.58
Rot. Bonds7

About [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate (PubChem CID 55471663) has the molecular formula C20H20ClNO6 and a molecular weight of 405.83 g/mol. Its IUPAC name is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate.

Molecular Properties

Compound Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
PubChem CID55471663
Molecular FormulaC20H20ClNO6
Molecular Weight405.83 g/mol
Exact Mass405.10
IUPAC Name[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
SMILESCOc1ccc(Cl)cc1NC(=O)C(C)OC(=O)CCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H20ClNO6/c1-12(20(24)22-15-10-14(21)5-7-16(15)25-2)28-19(23)8-4-13-3-6-17-18(9-13)27-11-26-17/h3,5-7,9-10,12H,4,8,11H2,1-2H3,(H,22,24)
InChIKeyZPFZAUMSVATGSL-UHFFFAOYSA-N
XLogP3.58
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.83
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 1,3-benzodioxole-5-carboxylate
CID 16522333
(2S)-2-[1,3-benzodioxol-5-ylmethyl(methyl)amino]-N-(5-chloro-2-methoxyphenyl)propanamide
CID 8746938
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8611663
[1-(2-chloro-4-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 55472033
[1-oxo-1-(2-phenylanilino)propan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46661938
[1-(tert-butylamino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46661731
[1-(2-nitroanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate
CID 46666659
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8535807
2-(1,3-benzodioxol-5-ylmethylamino)-N-(5-chloro-2-methoxyphenyl)acetamide
CID 108998748
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773233
[(2S)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3,3-dimethylbutanoate
CID 7950775
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 8524267

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate?
The IUPAC name of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate (CID 55471663) is [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate.
What is the SMILES notation for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate?
The canonical SMILES for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate is COc1ccc(Cl)cc1NC(=O)C(C)OC(=O)CCc1ccc2c(c1)OCO2.
What is the InChIKey of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate?
The InChIKey is ZPFZAUMSVATGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClNO6/c1-12(20(24)22-15-10-14(21)5-7-16(15)25-2)28-19(23)8-4-13-3-6-17-18(9-13)27-11-26-17/h3,5-7,9-10,12H,4,8,11H2,1-2H3,(H,22,24).
What are the key properties of [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate?
[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate has a molecular weight of 405.83 g/mol, XLogP of 3.58, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-(1,3-benzodioxol-5-yl)propanoate is sourced from PubChem (CID 55471663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).