ethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate

C15H17ClO3 — CID 101377289

IUPACethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate
SMILESC/C=C/C=C(/C(=O)OCC)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClO3/c1-3-5-6-13(15(18)19-4-2)14(17)11-7-9-12(16)10-8-11/h3,5-10,14,17H,4H2,1-2H3/b5-3+,13-6+
InChIKeyWMJUIVPUVMPMED-ZQDGOMPYSA-N
MW280.75 g/mol
LogP3.44
Rot. Bonds5

About ethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate

ethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate (PubChem CID 101377289) has the molecular formula C15H17ClO3 and a molecular weight of 280.75 g/mol. Its IUPAC name is ethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate
PubChem CID101377289
Molecular FormulaC15H17ClO3
Molecular Weight280.75 g/mol
Exact Mass280.09
IUPAC Nameethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate
SMILESC/C=C/C=C(/C(=O)OCC)C(O)c1ccc(Cl)cc1
InChIInChI=1S/C15H17ClO3/c1-3-5-6-13(15(18)19-4-2)14(17)11-7-9-12(16)10-8-11/h3,5-10,14,17H,4H2,1-2H3/b5-3+,13-6+
InChIKeyWMJUIVPUVMPMED-ZQDGOMPYSA-N
XLogP3.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.75
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze ethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate 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

ethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate
CID 101377284
ethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 11372031
ethyl (2E,4Z)-2-[hydroxy-(4-phenylphenyl)methyl]hexa-2,4-dienoate
CID 101377294
ethyl (2E,4E)-2-[(2,4-dichlorophenyl)-hydroxymethyl]hexa-2,4-dienoate
CID 11709444
ethyl (2S)-2-(4-chlorophenyl)-2-hydroxyacetate
CID 93047913
ethyl (Z)-2-[(R)-(4-bromophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 101469464
methyl (E)-2-[(4-chlorophenyl)-hydroxymethyl]but-2-enoate
CID 15445673
ethyl 2-[(4-fluorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 72834447
ethyl (Z)-2-[(R)-hydroxy-(4-phenylphenyl)methyl]-3-iodoprop-2-enoate
CID 101469468
methyl (E)-3-chloro-2-[(4-chlorophenyl)-hydroxymethyl]prop-2-enoate
CID 101068971
ethyl (2R,3R)-3-(4-chlorophenyl)-2,3-dihydroxypropanoate
CID 102298817
ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate
CID 118722964

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate (CID 101377289) is ethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate is C/C=C/C=C(/C(=O)OCC)C(O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate?
The InChIKey is WMJUIVPUVMPMED-ZQDGOMPYSA-N. The full InChI is InChI=1S/C15H17ClO3/c1-3-5-6-13(15(18)19-4-2)14(17)11-7-9-12(16)10-8-11/h3,5-10,14,17H,4H2,1-2H3/b5-3+,13-6+.
What are the key properties of ethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate?
ethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate has a molecular weight of 280.75 g/mol, XLogP of 3.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate is sourced from PubChem (CID 101377289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).