ethyl 5-(2-chlorophenyl)penta-2,4-dienoate

C13H13ClO2 — CID 91012118

IUPACethyl 5-(2-chlorophenyl)penta-2,4-dienoate
SMILESCCOC(=O)C=CC=Cc1ccccc1Cl
InChIInChI=1S/C13H13ClO2/c1-2-16-13(15)10-6-4-8-11-7-3-5-9-12(11)14/h3-10H,2H2,1H3
InChIKeyPVDJAVALEAGAAW-UHFFFAOYSA-N
MW236.70 g/mol
LogP3.47
Rot. Bonds4

About ethyl 5-(2-chlorophenyl)penta-2,4-dienoate

ethyl 5-(2-chlorophenyl)penta-2,4-dienoate (PubChem CID 91012118) has the molecular formula C13H13ClO2 and a molecular weight of 236.70 g/mol. Its IUPAC name is ethyl 5-(2-chlorophenyl)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl 5-(2-chlorophenyl)penta-2,4-dienoate
PubChem CID91012118
Molecular FormulaC13H13ClO2
Molecular Weight236.70 g/mol
Exact Mass236.06
IUPAC Nameethyl 5-(2-chlorophenyl)penta-2,4-dienoate
SMILESCCOC(=O)C=CC=Cc1ccccc1Cl
InChIInChI=1S/C13H13ClO2/c1-2-16-13(15)10-6-4-8-11-7-3-5-9-12(11)14/h3-10H,2H2,1H3
InChIKeyPVDJAVALEAGAAW-UHFFFAOYSA-N
XLogP3.47
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.70
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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)-5-(2-methoxyphenyl)penta-2,4-dienoate
CID 87212228
ethyl (E)-4-(2-chlorophenyl)-2-oxobut-3-enoate
CID 53386631
ethyl (4E)-5-phenylpenta-2,4-dienoate
CID 173106795
ethyl 5-(2-chlorophenyl)-3-methoxypenta-2,4-dienoate
CID 54351408
ethyl (2E,4E)-5-(2-pentylphenyl)penta-2,4-dienoate
CID 142405628
ethyl 3-(3-chloro-2-hydroxyphenyl)prop-2-enoate
CID 169481281
ethyl 3-[2-[(2-methylpropan-2-yl)oxy]phenyl]prop-2-enoate
CID 140807744
[2-(N-methylanilino)-2-oxoethyl] 3-(2-chlorophenyl)prop-2-enoate
CID 4166731
ethyl (Z)-2-chloro-3-(2-chlorophenyl)prop-2-enoate
CID 13428145
ethyl (Z)-3-(2-chlorophenyl)-2-fluoroprop-2-enoate
CID 101333146
ethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate
CID 91755247
ethyl (E)-3-(2-chloro-4-methylphenyl)prop-2-enoate
CID 11064102

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(2-chlorophenyl)penta-2,4-dienoate?
The IUPAC name of ethyl 5-(2-chlorophenyl)penta-2,4-dienoate (CID 91012118) is ethyl 5-(2-chlorophenyl)penta-2,4-dienoate.
What is the SMILES notation for ethyl 5-(2-chlorophenyl)penta-2,4-dienoate?
The canonical SMILES for ethyl 5-(2-chlorophenyl)penta-2,4-dienoate is CCOC(=O)C=CC=Cc1ccccc1Cl.
What is the InChIKey of ethyl 5-(2-chlorophenyl)penta-2,4-dienoate?
The InChIKey is PVDJAVALEAGAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClO2/c1-2-16-13(15)10-6-4-8-11-7-3-5-9-12(11)14/h3-10H,2H2,1H3.
What are the key properties of ethyl 5-(2-chlorophenyl)penta-2,4-dienoate?
ethyl 5-(2-chlorophenyl)penta-2,4-dienoate has a molecular weight of 236.70 g/mol, XLogP of 3.47, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(2-chlorophenyl)penta-2,4-dienoate is sourced from PubChem (CID 91012118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).