[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(3,5-dimethoxyphenyl)propanoate

C20H21Cl2NO5 — CID 46626804

IUPAC[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(3,5-dimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OC(C)C(=O)Nc2ccc(Cl)cc2Cl)cc(OC)c1
InChIInChI=1S/C20H21Cl2NO5/c1-12(20(25)23-18-6-5-14(21)10-17(18)22)28-19(24)7-4-13-8-15(26-2)11-16(9-13)27-3/h5-6,8-12H,4,7H2,1-3H3,(H,23,25)
InChIKeyPDXRBDWTRLWNHC-UHFFFAOYSA-N
MW426.30 g/mol
LogP4.51
Rot. Bonds8

About [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(3,5-dimethoxyphenyl)propanoate

[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(3,5-dimethoxyphenyl)propanoate (PubChem CID 46626804) has the molecular formula C20H21Cl2NO5 and a molecular weight of 426.30 g/mol. Its IUPAC name is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(3,5-dimethoxyphenyl)propanoate.

Molecular Properties

Compound Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(3,5-dimethoxyphenyl)propanoate
PubChem CID46626804
Molecular FormulaC20H21Cl2NO5
Molecular Weight426.30 g/mol
Exact Mass425.08
IUPAC Name[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(3,5-dimethoxyphenyl)propanoate
SMILESCOc1cc(CCC(=O)OC(C)C(=O)Nc2ccc(Cl)cc2Cl)cc(OC)c1
InChIInChI=1S/C20H21Cl2NO5/c1-12(20(25)23-18-6-5-14(21)10-17(18)22)28-19(24)7-4-13-8-15(26-2)11-16(9-13)27-3/h5-6,8-12H,4,7H2,1-3H3,(H,23,25)
InChIKeyPDXRBDWTRLWNHC-UHFFFAOYSA-N
XLogP4.51
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.30
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenoxypropanoate
CID 9139775
N-(2,4-dichlorophenyl)-2-(3-methoxyphenoxy)propanamide
CID 19203915
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(4-methylphenyl)acetate
CID 46827079
[(2S)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8553032
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 2-(3-fluoro-4-methoxyphenyl)acetate
CID 8667100
[1-(2,5-difluoroanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenyl)propanoate
CID 55420362
[(2R)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-phenylsulfanylpropanoate
CID 8821484
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(3-methylphenoxy)propanoate
CID 9139334
[(2R)-1-(2,5-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methoxyphenyl)propanoate
CID 8524267
[(2R)-1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl] 3-thiophen-3-ylpropanoate
CID 8611663
[1-(2-chloro-4-fluoroanilino)-1-oxopropan-2-yl] 3-(4-methoxyphenoxy)propanoate
CID 55316500
[(2S)-1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(2-methylphenoxy)propanoate
CID 9139949

Frequently Asked Questions

What is the IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(3,5-dimethoxyphenyl)propanoate?
The IUPAC name of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(3,5-dimethoxyphenyl)propanoate (CID 46626804) is [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(3,5-dimethoxyphenyl)propanoate.
What is the SMILES notation for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(3,5-dimethoxyphenyl)propanoate?
The canonical SMILES for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(3,5-dimethoxyphenyl)propanoate is COc1cc(CCC(=O)OC(C)C(=O)Nc2ccc(Cl)cc2Cl)cc(OC)c1.
What is the InChIKey of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(3,5-dimethoxyphenyl)propanoate?
The InChIKey is PDXRBDWTRLWNHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO5/c1-12(20(25)23-18-6-5-14(21)10-17(18)22)28-19(24)7-4-13-8-15(26-2)11-16(9-13)27-3/h5-6,8-12H,4,7H2,1-3H3,(H,23,25).
What are the key properties of [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(3,5-dimethoxyphenyl)propanoate?
[1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(3,5-dimethoxyphenyl)propanoate has a molecular weight of 426.30 g/mol, XLogP of 4.51, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,4-dichloroanilino)-1-oxopropan-2-yl] 3-(3,5-dimethoxyphenyl)propanoate is sourced from PubChem (CID 46626804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).