ethyl (E,2S)-5-(4-chlorophenyl)-2-(3-formyloxypropyl)-2-methylpent-4-enoate

C18H23ClO4 — CID 138623466

IUPACethyl (E,2S)-5-(4-chlorophenyl)-2-(3-formyloxypropyl)-2-methylpent-4-enoate
SMILESCCOC(=O)[C@](C)(C/C=C/c1ccc(Cl)cc1)CCCOC=O
InChIInChI=1S/C18H23ClO4/c1-3-23-17(21)18(2,12-5-13-22-14-20)11-4-6-15-7-9-16(19)10-8-15/h4,6-10,14H,3,5,11-13H2,1-2H3/b6-4+/t18-/m1/s1
InChIKeyODIVXSTYYIVCFY-MJICGBHWSA-N
MW338.83 g/mol
LogP4.27
Rot. Bonds10

About ethyl (E,2S)-5-(4-chlorophenyl)-2-(3-formyloxypropyl)-2-methylpent-4-enoate

ethyl (E,2S)-5-(4-chlorophenyl)-2-(3-formyloxypropyl)-2-methylpent-4-enoate (PubChem CID 138623466) has the molecular formula C18H23ClO4 and a molecular weight of 338.83 g/mol. Its IUPAC name is ethyl (E,2S)-5-(4-chlorophenyl)-2-(3-formyloxypropyl)-2-methylpent-4-enoate.

Molecular Properties

Compound Nameethyl (E,2S)-5-(4-chlorophenyl)-2-(3-formyloxypropyl)-2-methylpent-4-enoate
PubChem CID138623466
Molecular FormulaC18H23ClO4
Molecular Weight338.83 g/mol
Exact Mass338.13
IUPAC Nameethyl (E,2S)-5-(4-chlorophenyl)-2-(3-formyloxypropyl)-2-methylpent-4-enoate
SMILESCCOC(=O)[C@](C)(C/C=C/c1ccc(Cl)cc1)CCCOC=O
InChIInChI=1S/C18H23ClO4/c1-3-23-17(21)18(2,12-5-13-22-14-20)11-4-6-15-7-9-16(19)10-8-15/h4,6-10,14H,3,5,11-13H2,1-2H3/b6-4+/t18-/m1/s1
InChIKeyODIVXSTYYIVCFY-MJICGBHWSA-N
XLogP4.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.83
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (E,2S)-5-(4-chlorophenyl)-2-(3-formyloxypropyl)-2-methylpent-4-enoate with MolForge

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

Launch Full Analysis

Related Compounds

6-(4-chlorophenyl)hex-5-enyl formate
CID 91353825
diethyl 2-methyl-2-[(E)-3-phenylprop-2-enyl]propanedioate
CID 10957226
butyl (E)-4-(4-chlorophenyl)but-3-enoate
CID 122230464
ethyl 2,2-bis(4-chlorophenyl)-2-hydroxyacetate
CID 160629016
propyl 3-(4-chlorophenyl)prop-2-enoate
CID 73010685
ethyl (2S)-4-(4-chlorophenyl)-2-hydroxybut-3-enoate
CID 71416635
diethyl 2-phenyl-2-[(Z)-3-phenylprop-2-enyl]propanedioate
CID 134872871
ethyl 2-(4-chloroanilino)-2-methylpentanoate
CID 54890839
ethyl (E,2R)-2-amino-2-ethyl-5-phenylpent-4-enoate
CID 146162572
diethyl 2-[(E)-3-(4-methoxyphenyl)prop-2-enyl]-2-prop-2-enylpropanedioate
CID 135079406
ethyl 2-(4-chlorophenyl)-2,3-dimethylbutanoate
CID 117047943
ethyl 2-(4-chlorophenoxy)-2-methylpropanoate;hydroiodide
CID 175590665

Frequently Asked Questions

What is the IUPAC name of ethyl (E,2S)-5-(4-chlorophenyl)-2-(3-formyloxypropyl)-2-methylpent-4-enoate?
The IUPAC name of ethyl (E,2S)-5-(4-chlorophenyl)-2-(3-formyloxypropyl)-2-methylpent-4-enoate (CID 138623466) is ethyl (E,2S)-5-(4-chlorophenyl)-2-(3-formyloxypropyl)-2-methylpent-4-enoate.
What is the SMILES notation for ethyl (E,2S)-5-(4-chlorophenyl)-2-(3-formyloxypropyl)-2-methylpent-4-enoate?
The canonical SMILES for ethyl (E,2S)-5-(4-chlorophenyl)-2-(3-formyloxypropyl)-2-methylpent-4-enoate is CCOC(=O)[C@](C)(C/C=C/c1ccc(Cl)cc1)CCCOC=O.
What is the InChIKey of ethyl (E,2S)-5-(4-chlorophenyl)-2-(3-formyloxypropyl)-2-methylpent-4-enoate?
The InChIKey is ODIVXSTYYIVCFY-MJICGBHWSA-N. The full InChI is InChI=1S/C18H23ClO4/c1-3-23-17(21)18(2,12-5-13-22-14-20)11-4-6-15-7-9-16(19)10-8-15/h4,6-10,14H,3,5,11-13H2,1-2H3/b6-4+/t18-/m1/s1.
What are the key properties of ethyl (E,2S)-5-(4-chlorophenyl)-2-(3-formyloxypropyl)-2-methylpent-4-enoate?
ethyl (E,2S)-5-(4-chlorophenyl)-2-(3-formyloxypropyl)-2-methylpent-4-enoate has a molecular weight of 338.83 g/mol, XLogP of 4.27, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,2S)-5-(4-chlorophenyl)-2-(3-formyloxypropyl)-2-methylpent-4-enoate is sourced from PubChem (CID 138623466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).