ethyl 3-[bis(4-chlorophenyl)methylamino]-3-oxopropanoate

C18H17Cl2NO3 — CID 134951297

IUPACethyl 3-[bis(4-chlorophenyl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17Cl2NO3/c1-2-24-17(23)11-16(22)21-18(12-3-7-14(19)8-4-12)13-5-9-15(20)10-6-13/h3-10,18H,2,11H2,1H3,(H,21,22)
InChIKeyPZCIKSRKLFKSRN-UHFFFAOYSA-N
MW366.24 g/mol
LogP4.15
Rot. Bonds6

About ethyl 3-[bis(4-chlorophenyl)methylamino]-3-oxopropanoate

ethyl 3-[bis(4-chlorophenyl)methylamino]-3-oxopropanoate (PubChem CID 134951297) has the molecular formula C18H17Cl2NO3 and a molecular weight of 366.24 g/mol. Its IUPAC name is ethyl 3-[bis(4-chlorophenyl)methylamino]-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-[bis(4-chlorophenyl)methylamino]-3-oxopropanoate
PubChem CID134951297
Molecular FormulaC18H17Cl2NO3
Molecular Weight366.24 g/mol
Exact Mass365.06
IUPAC Nameethyl 3-[bis(4-chlorophenyl)methylamino]-3-oxopropanoate
SMILESCCOC(=O)CC(=O)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C18H17Cl2NO3/c1-2-24-17(23)11-16(22)21-18(12-3-7-14(19)8-4-12)13-5-9-15(20)10-6-13/h3-10,18H,2,11H2,1H3,(H,21,22)
InChIKeyPZCIKSRKLFKSRN-UHFFFAOYSA-N
XLogP4.15
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.24
LogP ≤ 54.15
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[bis(4-chlorophenyl)methylamino]-3-oxopropanoate?
The IUPAC name of ethyl 3-[bis(4-chlorophenyl)methylamino]-3-oxopropanoate (CID 134951297) is ethyl 3-[bis(4-chlorophenyl)methylamino]-3-oxopropanoate.
What is the SMILES notation for ethyl 3-[bis(4-chlorophenyl)methylamino]-3-oxopropanoate?
The canonical SMILES for ethyl 3-[bis(4-chlorophenyl)methylamino]-3-oxopropanoate is CCOC(=O)CC(=O)NC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 3-[bis(4-chlorophenyl)methylamino]-3-oxopropanoate?
The InChIKey is PZCIKSRKLFKSRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO3/c1-2-24-17(23)11-16(22)21-18(12-3-7-14(19)8-4-12)13-5-9-15(20)10-6-13/h3-10,18H,2,11H2,1H3,(H,21,22).
What are the key properties of ethyl 3-[bis(4-chlorophenyl)methylamino]-3-oxopropanoate?
ethyl 3-[bis(4-chlorophenyl)methylamino]-3-oxopropanoate has a molecular weight of 366.24 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[bis(4-chlorophenyl)methylamino]-3-oxopropanoate is sourced from PubChem (CID 134951297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).