propan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate

C12H13Cl2NO3 — CID 131843684

IUPACpropan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate
SMILESCC(C)OC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO3/c1-7(2)18-12(17)6-11(16)15-8-3-4-9(13)10(14)5-8/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyIMUHWUHHJABAKL-UHFFFAOYSA-N
MW290.15 g/mol
LogP3.27
Rot. Bonds4

About propan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate

propan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate (PubChem CID 131843684) has the molecular formula C12H13Cl2NO3 and a molecular weight of 290.15 g/mol. Its IUPAC name is propan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate
PubChem CID131843684
Molecular FormulaC12H13Cl2NO3
Molecular Weight290.15 g/mol
Exact Mass289.03
IUPAC Namepropan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate
SMILESCC(C)OC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C12H13Cl2NO3/c1-7(2)18-12(17)6-11(16)15-8-3-4-9(13)10(14)5-8/h3-5,7H,6H2,1-2H3,(H,15,16)
InChIKeyIMUHWUHHJABAKL-UHFFFAOYSA-N
XLogP3.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.15
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

N'-(3,4-dichlorophenyl)-N-(4-propan-2-ylphenyl)propanediamide
CID 108954400
N-(3,4-dichlorophenyl)-2-[methyl(propan-2-yl)amino]acetamide
CID 17430297
3,3-dichloro-N-(3,4-dichlorophenyl)propanamide
CID 67062966
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237443
3-(3-chloro-4-propan-2-yloxyanilino)-3-oxopropanoic acid
CID 62231321
2-[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 1211554
N'-(2,6-dichlorophenyl)-N-(3,4-dichlorophenyl)propanediamide
CID 108956848
[2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate
CID 71675444
[2-(3,4-dichloroanilino)-2-oxoethyl] 4-propan-2-ylbenzoate
CID 2356788
[(1S)-2,2,2-trichloro-1-(propan-2-yloxycarbonylamino)ethyl] N-(3,4-dichlorophenyl)carbamate
CID 163144407
2-[[2-(3,4-dichloroanilino)-2-oxoethyl]-propan-2-ylamino]acetic acid
CID 60838290
(2S)-2-[(3,4-dichlorophenyl)carbamoyloxy]-4-methylpentanoic acid
CID 57172176

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate?
The IUPAC name of propan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate (CID 131843684) is propan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate.
What is the SMILES notation for propan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate?
The canonical SMILES for propan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate is CC(C)OC(=O)CC(=O)Nc1ccc(Cl)c(Cl)c1.
What is the InChIKey of propan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate?
The InChIKey is IMUHWUHHJABAKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13Cl2NO3/c1-7(2)18-12(17)6-11(16)15-8-3-4-9(13)10(14)5-8/h3-5,7H,6H2,1-2H3,(H,15,16).
What are the key properties of propan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate?
propan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate has a molecular weight of 290.15 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-(3,4-dichloroanilino)-3-oxopropanoate is sourced from PubChem (CID 131843684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).