3-cyano-3-(3,4-dichlorophenyl)-5-ethoxy-5-oxopentanoic acid

C14H13Cl2NO4 — CID 11667491

IUPAC3-cyano-3-(3,4-dichlorophenyl)-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)CC(C#N)(CC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2NO4/c1-2-21-13(20)7-14(8-17,6-12(18)19)9-3-4-10(15)11(16)5-9/h3-5H,2,6-7H2,1H3,(H,18,19)
InChIKeyMBFLICJTWXDQGI-UHFFFAOYSA-N
MW330.17 g/mol
LogP3.18
Rot. Bonds6

About 3-cyano-3-(3,4-dichlorophenyl)-5-ethoxy-5-oxopentanoic acid

3-cyano-3-(3,4-dichlorophenyl)-5-ethoxy-5-oxopentanoic acid (PubChem CID 11667491) has the molecular formula C14H13Cl2NO4 and a molecular weight of 330.17 g/mol. Its IUPAC name is 3-cyano-3-(3,4-dichlorophenyl)-5-ethoxy-5-oxopentanoic acid.

Molecular Properties

Compound Name3-cyano-3-(3,4-dichlorophenyl)-5-ethoxy-5-oxopentanoic acid
PubChem CID11667491
Molecular FormulaC14H13Cl2NO4
Molecular Weight330.17 g/mol
Exact Mass329.02
IUPAC Name3-cyano-3-(3,4-dichlorophenyl)-5-ethoxy-5-oxopentanoic acid
SMILESCCOC(=O)CC(C#N)(CC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H13Cl2NO4/c1-2-21-13(20)7-14(8-17,6-12(18)19)9-3-4-10(15)11(16)5-9/h3-5H,2,6-7H2,1H3,(H,18,19)
InChIKeyMBFLICJTWXDQGI-UHFFFAOYSA-N
XLogP3.18
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyano-3-(3,4-dichlorophenyl)-5-ethoxy-5-oxopentanoic acid?
The IUPAC name of 3-cyano-3-(3,4-dichlorophenyl)-5-ethoxy-5-oxopentanoic acid (CID 11667491) is 3-cyano-3-(3,4-dichlorophenyl)-5-ethoxy-5-oxopentanoic acid.
What is the SMILES notation for 3-cyano-3-(3,4-dichlorophenyl)-5-ethoxy-5-oxopentanoic acid?
The canonical SMILES for 3-cyano-3-(3,4-dichlorophenyl)-5-ethoxy-5-oxopentanoic acid is CCOC(=O)CC(C#N)(CC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-cyano-3-(3,4-dichlorophenyl)-5-ethoxy-5-oxopentanoic acid?
The InChIKey is MBFLICJTWXDQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO4/c1-2-21-13(20)7-14(8-17,6-12(18)19)9-3-4-10(15)11(16)5-9/h3-5H,2,6-7H2,1H3,(H,18,19).
What are the key properties of 3-cyano-3-(3,4-dichlorophenyl)-5-ethoxy-5-oxopentanoic acid?
3-cyano-3-(3,4-dichlorophenyl)-5-ethoxy-5-oxopentanoic acid has a molecular weight of 330.17 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyano-3-(3,4-dichlorophenyl)-5-ethoxy-5-oxopentanoic acid is sourced from PubChem (CID 11667491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).