prop-2-enyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate

C14H13ClO3 — CID 70607922

IUPACprop-2-enyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate
SMILESC=CCOC(=O)C(=Cc1ccccc1Cl)C(C)=O
InChIInChI=1S/C14H13ClO3/c1-3-8-18-14(17)12(10(2)16)9-11-6-4-5-7-13(11)15/h3-7,9H,1,8H2,2H3
InChIKeyNVIQJVKSEXUEIY-UHFFFAOYSA-N
MW264.71 g/mol
LogP3.04
Rot. Bonds5

About prop-2-enyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate

prop-2-enyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate (PubChem CID 70607922) has the molecular formula C14H13ClO3 and a molecular weight of 264.71 g/mol. Its IUPAC name is prop-2-enyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate
PubChem CID70607922
Molecular FormulaC14H13ClO3
Molecular Weight264.71 g/mol
Exact Mass264.06
IUPAC Nameprop-2-enyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate
SMILESC=CCOC(=O)C(=Cc1ccccc1Cl)C(C)=O
InChIInChI=1S/C14H13ClO3/c1-3-8-18-14(17)12(10(2)16)9-11-6-4-5-7-13(11)15/h3-7,9H,1,8H2,2H3
InChIKeyNVIQJVKSEXUEIY-UHFFFAOYSA-N
XLogP3.04
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.71
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

prop-2-enyl 2-[(2-fluorophenyl)methylidene]-3-oxobutanoate
CID 123980908
2-[(2-chlorophenyl)methylidene]-3-oxobutanamide
CID 3496380
ethyl (Z)-2-chloro-3-(2-chlorophenyl)prop-2-enoate
CID 13428145
ethyl 3-oxo-2-[(2-propan-2-yloxyphenyl)methylidene]butanoate
CID 70607821
ethyl (2E)-2-[[1-(2-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-oxobutanoate
CID 2311444
ethyl (Z)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate
CID 101333146
ethyl (2E)-3-oxo-2-[[2-(sulfinylmethyl)phenyl]methylidene]butanoate
CID 88795907
1-(3-chloro-2-prop-2-enoxyphenyl)ethanone
CID 82078008
(2E)-2-[(2-chlorophenyl)methylidene]-3-oxo-N-pyridin-2-ylbutanamide
CID 8022996
prop-2-enyl 2-(diphenyl-λ4-sulfanylidene)-3-oxobutanoate
CID 102259707
2-cyanoethyl (2Z)-2-[(2-chloro-4-fluorophenyl)methylidene]-3-oxobutanoate
CID 142085056
1,2-dichloro-3-phenylbenzene;prop-2-enyl acetate
CID 175275718

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate?
The IUPAC name of prop-2-enyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate (CID 70607922) is prop-2-enyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate.
What is the SMILES notation for prop-2-enyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate?
The canonical SMILES for prop-2-enyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate is C=CCOC(=O)C(=Cc1ccccc1Cl)C(C)=O.
What is the InChIKey of prop-2-enyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate?
The InChIKey is NVIQJVKSEXUEIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClO3/c1-3-8-18-14(17)12(10(2)16)9-11-6-4-5-7-13(11)15/h3-7,9H,1,8H2,2H3.
What are the key properties of prop-2-enyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate?
prop-2-enyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate has a molecular weight of 264.71 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[(2-chlorophenyl)methylidene]-3-oxobutanoate is sourced from PubChem (CID 70607922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).