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

C15H16Cl2O3 — CID 11709444

IUPACethyl (2E,4E)-2-[(2,4-dichlorophenyl)-hydroxymethyl]hexa-2,4-dienoate
SMILESC/C=C/C=C(/C(=O)OCC)C(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H16Cl2O3/c1-3-5-6-12(15(19)20-4-2)14(18)11-8-7-10(16)9-13(11)17/h3,5-9,14,18H,4H2,1-2H3/b5-3+,12-6+
InChIKeyPMIPQJRTRSPJNT-IBAXKFRNSA-N
MW315.20 g/mol
LogP4.09
Rot. Bonds5

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

ethyl (2E,4E)-2-[(2,4-dichlorophenyl)-hydroxymethyl]hexa-2,4-dienoate (PubChem CID 11709444) has the molecular formula C15H16Cl2O3 and a molecular weight of 315.20 g/mol. Its IUPAC name is ethyl (2E,4E)-2-[(2,4-dichlorophenyl)-hydroxymethyl]hexa-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2E,4E)-2-[(2,4-dichlorophenyl)-hydroxymethyl]hexa-2,4-dienoate
PubChem CID11709444
Molecular FormulaC15H16Cl2O3
Molecular Weight315.20 g/mol
Exact Mass314.05
IUPAC Nameethyl (2E,4E)-2-[(2,4-dichlorophenyl)-hydroxymethyl]hexa-2,4-dienoate
SMILESC/C=C/C=C(/C(=O)OCC)C(O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C15H16Cl2O3/c1-3-5-6-12(15(19)20-4-2)14(18)11-8-7-10(16)9-13(11)17/h3,5-9,14,18H,4H2,1-2H3/b5-3+,12-6+
InChIKeyPMIPQJRTRSPJNT-IBAXKFRNSA-N
XLogP4.09
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.20
LogP ≤ 54.09
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'}

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Related Compounds

ethyl (2E,4E)-2-[(4-chlorophenyl)-hydroxymethyl]hexa-2,4-dienoate
CID 101377289
ethyl (2E,4E)-2-[hydroxy(phenyl)methyl]hexa-2,4-dienoate
CID 101377284
ethyl (E)-2-[(2-chlorophenyl)-hydroxymethyl]but-2-enoate
CID 118722964
ethyl (2E,4Z)-2-[hydroxy-(4-phenylphenyl)methyl]hexa-2,4-dienoate
CID 101377294
ethyl (Z)-2-[(S)-(4-chlorophenyl)-hydroxymethyl]-3-iodoprop-2-enoate
CID 11372031
1-(2,4-dichlorophenyl)-1-ethoxypropan-2-one
CID 83226646
ethyl 4-chloro-4-(2,4-dichlorophenyl)butanoate
CID 82366891
ethyl 2-(cyclopropylamino)-2-(2,4-dichlorophenyl)acetate
CID 54918547
3-[(S)-(2,4-dichlorophenyl)-hydroxymethyl]but-3-en-2-one
CID 102374717
1-(2,4-dichlorophenyl)-2,2-diethoxyethanol
CID 114281101
2-(2,4-dichlorophenyl)-3-methylpentan-1-amine
CID 79446296
2-[(2,4-dichlorophenyl)-hydroxymethyl]prop-2-enamide
CID 101435730

Frequently Asked Questions

What is the IUPAC name of ethyl (2E,4E)-2-[(2,4-dichlorophenyl)-hydroxymethyl]hexa-2,4-dienoate?
The IUPAC name of ethyl (2E,4E)-2-[(2,4-dichlorophenyl)-hydroxymethyl]hexa-2,4-dienoate (CID 11709444) is ethyl (2E,4E)-2-[(2,4-dichlorophenyl)-hydroxymethyl]hexa-2,4-dienoate.
What is the SMILES notation for ethyl (2E,4E)-2-[(2,4-dichlorophenyl)-hydroxymethyl]hexa-2,4-dienoate?
The canonical SMILES for ethyl (2E,4E)-2-[(2,4-dichlorophenyl)-hydroxymethyl]hexa-2,4-dienoate is C/C=C/C=C(/C(=O)OCC)C(O)c1ccc(Cl)cc1Cl.
What is the InChIKey of ethyl (2E,4E)-2-[(2,4-dichlorophenyl)-hydroxymethyl]hexa-2,4-dienoate?
The InChIKey is PMIPQJRTRSPJNT-IBAXKFRNSA-N. The full InChI is InChI=1S/C15H16Cl2O3/c1-3-5-6-12(15(19)20-4-2)14(18)11-8-7-10(16)9-13(11)17/h3,5-9,14,18H,4H2,1-2H3/b5-3+,12-6+.
What are the key properties of ethyl (2E,4E)-2-[(2,4-dichlorophenyl)-hydroxymethyl]hexa-2,4-dienoate?
ethyl (2E,4E)-2-[(2,4-dichlorophenyl)-hydroxymethyl]hexa-2,4-dienoate has a molecular weight of 315.20 g/mol, XLogP of 4.09, 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-[(2,4-dichlorophenyl)-hydroxymethyl]hexa-2,4-dienoate is sourced from PubChem (CID 11709444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).