cyclopentyl 2-[(3-chloro-2-cyanophenyl)methylidene]-3-oxobutanoate

C17H16ClNO3 — CID 59100168

IUPACcyclopentyl 2-[(3-chloro-2-cyanophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)C(=Cc1cccc(Cl)c1C#N)C(=O)OC1CCCC1
InChIInChI=1S/C17H16ClNO3/c1-11(20)14(17(21)22-13-6-2-3-7-13)9-12-5-4-8-16(18)15(12)10-19/h4-5,8-9,13H,2-3,6-7H2,1H3
InChIKeyKVKPJJKJGOGGCP-UHFFFAOYSA-N
MW317.77 g/mol
LogP3.67
Rot. Bonds4

About cyclopentyl 2-[(3-chloro-2-cyanophenyl)methylidene]-3-oxobutanoate

cyclopentyl 2-[(3-chloro-2-cyanophenyl)methylidene]-3-oxobutanoate (PubChem CID 59100168) has the molecular formula C17H16ClNO3 and a molecular weight of 317.77 g/mol. Its IUPAC name is cyclopentyl 2-[(3-chloro-2-cyanophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Namecyclopentyl 2-[(3-chloro-2-cyanophenyl)methylidene]-3-oxobutanoate
PubChem CID59100168
Molecular FormulaC17H16ClNO3
Molecular Weight317.77 g/mol
Exact Mass317.08
IUPAC Namecyclopentyl 2-[(3-chloro-2-cyanophenyl)methylidene]-3-oxobutanoate
SMILESCC(=O)C(=Cc1cccc(Cl)c1C#N)C(=O)OC1CCCC1
InChIInChI=1S/C17H16ClNO3/c1-11(20)14(17(21)22-13-6-2-3-7-13)9-12-5-4-8-16(18)15(12)10-19/h4-5,8-9,13H,2-3,6-7H2,1H3
InChIKeyKVKPJJKJGOGGCP-UHFFFAOYSA-N
XLogP3.67
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-[(3-chloro-2-cyanophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of cyclopentyl 2-[(3-chloro-2-cyanophenyl)methylidene]-3-oxobutanoate (CID 59100168) is cyclopentyl 2-[(3-chloro-2-cyanophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for cyclopentyl 2-[(3-chloro-2-cyanophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for cyclopentyl 2-[(3-chloro-2-cyanophenyl)methylidene]-3-oxobutanoate is CC(=O)C(=Cc1cccc(Cl)c1C#N)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl 2-[(3-chloro-2-cyanophenyl)methylidene]-3-oxobutanoate?
The InChIKey is KVKPJJKJGOGGCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16ClNO3/c1-11(20)14(17(21)22-13-6-2-3-7-13)9-12-5-4-8-16(18)15(12)10-19/h4-5,8-9,13H,2-3,6-7H2,1H3.
What are the key properties of cyclopentyl 2-[(3-chloro-2-cyanophenyl)methylidene]-3-oxobutanoate?
cyclopentyl 2-[(3-chloro-2-cyanophenyl)methylidene]-3-oxobutanoate has a molecular weight of 317.77 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-[(3-chloro-2-cyanophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 59100168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).