4-cyano-4-(3,4-dichlorophenyl)-7-ethoxy-7-oxoheptanoic acid

C16H17Cl2NO4 — CID 21200314

IUPAC4-cyano-4-(3,4-dichlorophenyl)-7-ethoxy-7-oxoheptanoic acid
SMILESCCOC(=O)CCC(C#N)(CCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H17Cl2NO4/c1-2-23-15(22)6-8-16(10-19,7-5-14(20)21)11-3-4-12(17)13(18)9-11/h3-4,9H,2,5-8H2,1H3,(H,20,21)
InChIKeyLHGNBLRTDZVCRC-UHFFFAOYSA-N
MW358.22 g/mol
LogP3.96
Rot. Bonds8

About 4-cyano-4-(3,4-dichlorophenyl)-7-ethoxy-7-oxoheptanoic acid

4-cyano-4-(3,4-dichlorophenyl)-7-ethoxy-7-oxoheptanoic acid (PubChem CID 21200314) has the molecular formula C16H17Cl2NO4 and a molecular weight of 358.22 g/mol. Its IUPAC name is 4-cyano-4-(3,4-dichlorophenyl)-7-ethoxy-7-oxoheptanoic acid.

Molecular Properties

Compound Name4-cyano-4-(3,4-dichlorophenyl)-7-ethoxy-7-oxoheptanoic acid
PubChem CID21200314
Molecular FormulaC16H17Cl2NO4
Molecular Weight358.22 g/mol
Exact Mass357.05
IUPAC Name4-cyano-4-(3,4-dichlorophenyl)-7-ethoxy-7-oxoheptanoic acid
SMILESCCOC(=O)CCC(C#N)(CCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H17Cl2NO4/c1-2-23-15(22)6-8-16(10-19,7-5-14(20)21)11-3-4-12(17)13(18)9-11/h3-4,9H,2,5-8H2,1H3,(H,20,21)
InChIKeyLHGNBLRTDZVCRC-UHFFFAOYSA-N
XLogP3.96
TPSA87.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-4-(3,4-dichlorophenyl)-7-ethoxy-7-oxoheptanoic acid?
The IUPAC name of 4-cyano-4-(3,4-dichlorophenyl)-7-ethoxy-7-oxoheptanoic acid (CID 21200314) is 4-cyano-4-(3,4-dichlorophenyl)-7-ethoxy-7-oxoheptanoic acid.
What is the SMILES notation for 4-cyano-4-(3,4-dichlorophenyl)-7-ethoxy-7-oxoheptanoic acid?
The canonical SMILES for 4-cyano-4-(3,4-dichlorophenyl)-7-ethoxy-7-oxoheptanoic acid is CCOC(=O)CCC(C#N)(CCC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 4-cyano-4-(3,4-dichlorophenyl)-7-ethoxy-7-oxoheptanoic acid?
The InChIKey is LHGNBLRTDZVCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO4/c1-2-23-15(22)6-8-16(10-19,7-5-14(20)21)11-3-4-12(17)13(18)9-11/h3-4,9H,2,5-8H2,1H3,(H,20,21).
What are the key properties of 4-cyano-4-(3,4-dichlorophenyl)-7-ethoxy-7-oxoheptanoic acid?
4-cyano-4-(3,4-dichlorophenyl)-7-ethoxy-7-oxoheptanoic acid has a molecular weight of 358.22 g/mol, XLogP of 3.96, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-4-(3,4-dichlorophenyl)-7-ethoxy-7-oxoheptanoic acid is sourced from PubChem (CID 21200314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).