prop-2-enyl 4-[4-(3-chloropropoxy)-2-ethenylphenyl]-4-oxobutanoate

C18H21ClO4 — CID 153254297

IUPACprop-2-enyl 4-[4-(3-chloropropoxy)-2-ethenylphenyl]-4-oxobutanoate
SMILESC=CCOC(=O)CCC(=O)c1ccc(OCCCCl)cc1C=C
InChIInChI=1S/C18H21ClO4/c1-3-11-23-18(21)9-8-17(20)16-7-6-15(13-14(16)4-2)22-12-5-10-19/h3-4,6-7,13H,1-2,5,8-12H2
InChIKeyWTYLFVIBZFTZIM-UHFFFAOYSA-N
MW336.82 g/mol
LogP4.03
Rot. Bonds11

About prop-2-enyl 4-[4-(3-chloropropoxy)-2-ethenylphenyl]-4-oxobutanoate

prop-2-enyl 4-[4-(3-chloropropoxy)-2-ethenylphenyl]-4-oxobutanoate (PubChem CID 153254297) has the molecular formula C18H21ClO4 and a molecular weight of 336.82 g/mol. Its IUPAC name is prop-2-enyl 4-[4-(3-chloropropoxy)-2-ethenylphenyl]-4-oxobutanoate.

Molecular Properties

Compound Nameprop-2-enyl 4-[4-(3-chloropropoxy)-2-ethenylphenyl]-4-oxobutanoate
PubChem CID153254297
Molecular FormulaC18H21ClO4
Molecular Weight336.82 g/mol
Exact Mass336.11
IUPAC Nameprop-2-enyl 4-[4-(3-chloropropoxy)-2-ethenylphenyl]-4-oxobutanoate
SMILESC=CCOC(=O)CCC(=O)c1ccc(OCCCCl)cc1C=C
InChIInChI=1S/C18H21ClO4/c1-3-11-23-18(21)9-8-17(20)16-7-6-15(13-14(16)4-2)22-12-5-10-19/h3-4,6-7,13H,1-2,5,8-12H2
InChIKeyWTYLFVIBZFTZIM-UHFFFAOYSA-N
XLogP4.03
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl 4-[4-(3-chloropropoxy)-2-ethenylphenyl]-4-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[4-(3-chloropropoxy)-2-ethenylphenyl]-4-oxobutanoate?
The IUPAC name of prop-2-enyl 4-[4-(3-chloropropoxy)-2-ethenylphenyl]-4-oxobutanoate (CID 153254297) is prop-2-enyl 4-[4-(3-chloropropoxy)-2-ethenylphenyl]-4-oxobutanoate.
What is the SMILES notation for prop-2-enyl 4-[4-(3-chloropropoxy)-2-ethenylphenyl]-4-oxobutanoate?
The canonical SMILES for prop-2-enyl 4-[4-(3-chloropropoxy)-2-ethenylphenyl]-4-oxobutanoate is C=CCOC(=O)CCC(=O)c1ccc(OCCCCl)cc1C=C.
What is the InChIKey of prop-2-enyl 4-[4-(3-chloropropoxy)-2-ethenylphenyl]-4-oxobutanoate?
The InChIKey is WTYLFVIBZFTZIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClO4/c1-3-11-23-18(21)9-8-17(20)16-7-6-15(13-14(16)4-2)22-12-5-10-19/h3-4,6-7,13H,1-2,5,8-12H2.
What are the key properties of prop-2-enyl 4-[4-(3-chloropropoxy)-2-ethenylphenyl]-4-oxobutanoate?
prop-2-enyl 4-[4-(3-chloropropoxy)-2-ethenylphenyl]-4-oxobutanoate has a molecular weight of 336.82 g/mol, XLogP of 4.03, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[4-(3-chloropropoxy)-2-ethenylphenyl]-4-oxobutanoate is sourced from PubChem (CID 153254297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).