(4S)-4-cyano-4-(3,4-dichlorophenyl)-6-oxohexanoic acid

C13H11Cl2NO3 — CID 101140343

IUPAC(4S)-4-cyano-4-(3,4-dichlorophenyl)-6-oxohexanoic acid
SMILESN#C[C@](CC=O)(CCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2NO3/c14-10-2-1-9(7-11(10)15)13(8-16,5-6-17)4-3-12(18)19/h1-2,6-7H,3-5H2,(H,18,19)/t13-/m1/s1
InChIKeyYXCSKESVULGHJF-CYBMUJFWSA-N
MW300.14 g/mol
LogP3.21
Rot. Bonds6

About (4S)-4-cyano-4-(3,4-dichlorophenyl)-6-oxohexanoic acid

(4S)-4-cyano-4-(3,4-dichlorophenyl)-6-oxohexanoic acid (PubChem CID 101140343) has the molecular formula C13H11Cl2NO3 and a molecular weight of 300.14 g/mol. Its IUPAC name is (4S)-4-cyano-4-(3,4-dichlorophenyl)-6-oxohexanoic acid.

Molecular Properties

Compound Name(4S)-4-cyano-4-(3,4-dichlorophenyl)-6-oxohexanoic acid
PubChem CID101140343
Molecular FormulaC13H11Cl2NO3
Molecular Weight300.14 g/mol
Exact Mass299.01
IUPAC Name(4S)-4-cyano-4-(3,4-dichlorophenyl)-6-oxohexanoic acid
SMILESN#C[C@](CC=O)(CCC(=O)O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C13H11Cl2NO3/c14-10-2-1-9(7-11(10)15)13(8-16,5-6-17)4-3-12(18)19/h1-2,6-7H,3-5H2,(H,18,19)/t13-/m1/s1
InChIKeyYXCSKESVULGHJF-CYBMUJFWSA-N
XLogP3.21
TPSA78.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.14
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

5-cyano-5-(3,4-dichlorophenyl)nonanedioic acid
CID 57186636
4-cyano-4-(3,4-dichlorophenyl)-7-methoxy-7-oxoheptanoate
CID 22741721
5-cyano-5-(3,4-dichlorophenyl)-7-(oxan-2-yloxy)heptanoic acid
CID 22376646
7-amino-4-carbamoyl-4-(3,4-dichlorophenyl)-7-oxoheptanoic acid
CID 18426773
4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoic acid;methyl 4-(3,4-dichlorophenyl)-4-(hydroxymethyl)hept-6-enoate
CID 91530799
2-cyano-2-(3,4-dichlorophenyl)-2-sulfanylacetamide
CID 57234312
[2-(3,4-dichlorophenyl)-2-formylpent-4-enyl]carbamic acid
CID 23117604
2-(3,4-dichlorophenyl)-N,N'-diformyl-2-hydroxypropanediamide
CID 70489963
1,1,4,4-tetrakis(3,4-dichlorophenyl)butane-1,4-diol
CID 154188534
3-[[2-(3,4-dichlorophenyl)-2-ethylbutanoyl]amino]propanoic acid
CID 119351201
3-cyano-3-(3,4-dichlorophenyl)-5-(oxan-2-yloxy)pentanoate
CID 22376634
(2S)-2-(3,4-dichlorophenyl)-2-methylpent-4-enamide
CID 67695534

Frequently Asked Questions

What is the IUPAC name of (4S)-4-cyano-4-(3,4-dichlorophenyl)-6-oxohexanoic acid?
The IUPAC name of (4S)-4-cyano-4-(3,4-dichlorophenyl)-6-oxohexanoic acid (CID 101140343) is (4S)-4-cyano-4-(3,4-dichlorophenyl)-6-oxohexanoic acid.
What is the SMILES notation for (4S)-4-cyano-4-(3,4-dichlorophenyl)-6-oxohexanoic acid?
The canonical SMILES for (4S)-4-cyano-4-(3,4-dichlorophenyl)-6-oxohexanoic acid is N#C[C@](CC=O)(CCC(=O)O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (4S)-4-cyano-4-(3,4-dichlorophenyl)-6-oxohexanoic acid?
The InChIKey is YXCSKESVULGHJF-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H11Cl2NO3/c14-10-2-1-9(7-11(10)15)13(8-16,5-6-17)4-3-12(18)19/h1-2,6-7H,3-5H2,(H,18,19)/t13-/m1/s1.
What are the key properties of (4S)-4-cyano-4-(3,4-dichlorophenyl)-6-oxohexanoic acid?
(4S)-4-cyano-4-(3,4-dichlorophenyl)-6-oxohexanoic acid has a molecular weight of 300.14 g/mol, XLogP of 3.21, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-cyano-4-(3,4-dichlorophenyl)-6-oxohexanoic acid is sourced from PubChem (CID 101140343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).