diethyl 2-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]propanedioate

C15H17Cl4NO4 — CID 10598033

IUPACdiethyl 2-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H17Cl4NO4/c1-3-23-13(21)11(14(22)24-4-2)12(15(17,18)19)20-10-7-5-9(16)6-8-10/h5-8,11-12,20H,3-4H2,1-2H3
InChIKeyXZXXDTWZVQQRBC-UHFFFAOYSA-N
MW417.12 g/mol
LogP4.23
Rot. Bonds7

About diethyl 2-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]propanedioate

diethyl 2-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]propanedioate (PubChem CID 10598033) has the molecular formula C15H17Cl4NO4 and a molecular weight of 417.12 g/mol. Its IUPAC name is diethyl 2-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]propanedioate
PubChem CID10598033
Molecular FormulaC15H17Cl4NO4
Molecular Weight417.12 g/mol
Exact Mass414.99
IUPAC Namediethyl 2-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl
InChIInChI=1S/C15H17Cl4NO4/c1-3-23-13(21)11(14(22)24-4-2)12(15(17,18)19)20-10-7-5-9(16)6-8-10/h5-8,11-12,20H,3-4H2,1-2H3
InChIKeyXZXXDTWZVQQRBC-UHFFFAOYSA-N
XLogP4.23
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.12
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-(4-chloroanilino)-3-oxopropanoate
CID 87962411
dimethyl 2-[(R)-(4-chloroanilino)-phenylmethyl]propanedioate
CID 804005
diethyl 2-[2,2,2-trichloro-1-(methoxycarbonylamino)ethyl]propanedioate
CID 2777984
ethyl (2S)-2-(4-chlorophenyl)-2-(4-methoxyanilino)acetate
CID 134946729
ethyl 2-(4-chloroanilino)-2-(oxan-4-yl)acetate
CID 62387239
diethyl 2-[anilino-(4-chlorophenyl)methyl]butanedioate
CID 16753203
ethyl N-[4-[[1-(4-chloroanilino)-1-oxopropan-2-yl]amino]phenyl]carbamate
CID 60542440
ethyl 2-(4-chloroanilino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate
CID 64975071
ethyl 2-benzoyl-3-(carbamoylamino)-4,4,4-trichlorobutanoate
CID 102170302
methyl 2-(4-chloroanilino)-3-methylpentanoate
CID 61319355
ethyl 2-(4-chloroanilino)-2-methylpentanoate
CID 54890839
methyl (2S)-2-(4-chloroanilino)propanoate
CID 18442844

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]propanedioate?
The IUPAC name of diethyl 2-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]propanedioate (CID 10598033) is diethyl 2-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]propanedioate?
The canonical SMILES for diethyl 2-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(Nc1ccc(Cl)cc1)C(Cl)(Cl)Cl.
What is the InChIKey of diethyl 2-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]propanedioate?
The InChIKey is XZXXDTWZVQQRBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl4NO4/c1-3-23-13(21)11(14(22)24-4-2)12(15(17,18)19)20-10-7-5-9(16)6-8-10/h5-8,11-12,20H,3-4H2,1-2H3.
What are the key properties of diethyl 2-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]propanedioate?
diethyl 2-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]propanedioate has a molecular weight of 417.12 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[2,2,2-trichloro-1-(4-chloroanilino)ethyl]propanedioate is sourced from PubChem (CID 10598033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).