3-(4-chlorophenyl)-2-cyano-3-(3,4-dichlorophenyl)propanoic acid

C16H10Cl3NO2 — CID 15014724

IUPAC3-(4-chlorophenyl)-2-cyano-3-(3,4-dichlorophenyl)propanoic acid
SMILESN#CC(C(=O)O)C(c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl3NO2/c17-11-4-1-9(2-5-11)15(12(8-20)16(21)22)10-3-6-13(18)14(19)7-10/h1-7,12,15H,(H,21,22)
InChIKeyMUUIRQSQVLPPMY-UHFFFAOYSA-N
MW354.62 g/mol
LogP5.00
Rot. Bonds4

About 3-(4-chlorophenyl)-2-cyano-3-(3,4-dichlorophenyl)propanoic acid

3-(4-chlorophenyl)-2-cyano-3-(3,4-dichlorophenyl)propanoic acid (PubChem CID 15014724) has the molecular formula C16H10Cl3NO2 and a molecular weight of 354.62 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-2-cyano-3-(3,4-dichlorophenyl)propanoic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-2-cyano-3-(3,4-dichlorophenyl)propanoic acid
PubChem CID15014724
Molecular FormulaC16H10Cl3NO2
Molecular Weight354.62 g/mol
Exact Mass352.98
IUPAC Name3-(4-chlorophenyl)-2-cyano-3-(3,4-dichlorophenyl)propanoic acid
SMILESN#CC(C(=O)O)C(c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H10Cl3NO2/c17-11-4-1-9(2-5-11)15(12(8-20)16(21)22)10-3-6-13(18)14(19)7-10/h1-7,12,15H,(H,21,22)
InChIKeyMUUIRQSQVLPPMY-UHFFFAOYSA-N
XLogP5.00
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.62
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-2-cyano-3-(3,4-dichlorophenyl)propanoic acid?
The IUPAC name of 3-(4-chlorophenyl)-2-cyano-3-(3,4-dichlorophenyl)propanoic acid (CID 15014724) is 3-(4-chlorophenyl)-2-cyano-3-(3,4-dichlorophenyl)propanoic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-2-cyano-3-(3,4-dichlorophenyl)propanoic acid?
The canonical SMILES for 3-(4-chlorophenyl)-2-cyano-3-(3,4-dichlorophenyl)propanoic acid is N#CC(C(=O)O)C(c1ccc(Cl)cc1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3-(4-chlorophenyl)-2-cyano-3-(3,4-dichlorophenyl)propanoic acid?
The InChIKey is MUUIRQSQVLPPMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10Cl3NO2/c17-11-4-1-9(2-5-11)15(12(8-20)16(21)22)10-3-6-13(18)14(19)7-10/h1-7,12,15H,(H,21,22).
What are the key properties of 3-(4-chlorophenyl)-2-cyano-3-(3,4-dichlorophenyl)propanoic acid?
3-(4-chlorophenyl)-2-cyano-3-(3,4-dichlorophenyl)propanoic acid has a molecular weight of 354.62 g/mol, XLogP of 5.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-2-cyano-3-(3,4-dichlorophenyl)propanoic acid is sourced from PubChem (CID 15014724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).