ethyl (2Z,4Z)-2-(bromomethyl)-5-chloro-5-(4-methylphenyl)penta-2,4-dienoate

C15H16BrClO2 — CID 53486604

IUPACethyl (2Z,4Z)-2-(bromomethyl)-5-chloro-5-(4-methylphenyl)penta-2,4-dienoate
SMILESCCOC(=O)/C(=C/C=C(\Cl)c1ccc(C)cc1)CBr
InChIInChI=1S/C15H16BrClO2/c1-3-19-15(18)13(10-16)8-9-14(17)12-6-4-11(2)5-7-12/h4-9H,3,10H2,1-2H3/b13-8+,14-9-
InChIKeyXFHIXSWVWUDYEJ-MGDWIPCISA-N
MW343.65 g/mol
LogP4.46
Rot. Bonds5

About ethyl (2Z,4Z)-2-(bromomethyl)-5-chloro-5-(4-methylphenyl)penta-2,4-dienoate

ethyl (2Z,4Z)-2-(bromomethyl)-5-chloro-5-(4-methylphenyl)penta-2,4-dienoate (PubChem CID 53486604) has the molecular formula C15H16BrClO2 and a molecular weight of 343.65 g/mol. Its IUPAC name is ethyl (2Z,4Z)-2-(bromomethyl)-5-chloro-5-(4-methylphenyl)penta-2,4-dienoate.

Molecular Properties

Compound Nameethyl (2Z,4Z)-2-(bromomethyl)-5-chloro-5-(4-methylphenyl)penta-2,4-dienoate
PubChem CID53486604
Molecular FormulaC15H16BrClO2
Molecular Weight343.65 g/mol
Exact Mass342.00
IUPAC Nameethyl (2Z,4Z)-2-(bromomethyl)-5-chloro-5-(4-methylphenyl)penta-2,4-dienoate
SMILESCCOC(=O)/C(=C/C=C(\Cl)c1ccc(C)cc1)CBr
InChIInChI=1S/C15H16BrClO2/c1-3-19-15(18)13(10-16)8-9-14(17)12-6-4-11(2)5-7-12/h4-9H,3,10H2,1-2H3/b13-8+,14-9-
InChIKeyXFHIXSWVWUDYEJ-MGDWIPCISA-N
XLogP4.46
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.65
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

ethyl 3-chloro-3-(4-methylphenyl)prop-2-enoate
CID 86586401
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl (E)-2-(bromomethyl)but-2-enoate
CID 10910713
ethyl (E)-2-(4-methylphenyl)but-2-enoate
CID 88506230
diethyl 2-[amino-(4-methylphenyl)methylidene]propanedioate
CID 174582016
ethyl 3-hydroxy-2-(4-methylphenyl)prop-2-enoate
CID 71440543
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
(E)-3-chloro-3-(4-methylphenyl)prop-2-enal
CID 11412730
ethyl (2E,4E)-5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate
CID 92908934
ethyl 5-(4-tert-butylphenyl)-5-chloro-2-cyanopenta-2,4-dienoate
CID 2780227
ethyl (Z)-2-(bromomethyl)-3-phenyl(313C)prop-2-enoate
CID 11369236
[(3-bromo-1-ethoxy-1-oxopropan-2-ylidene)amino] 4-methylbenzoate
CID 54297668

Frequently Asked Questions

What is the IUPAC name of ethyl (2Z,4Z)-2-(bromomethyl)-5-chloro-5-(4-methylphenyl)penta-2,4-dienoate?
The IUPAC name of ethyl (2Z,4Z)-2-(bromomethyl)-5-chloro-5-(4-methylphenyl)penta-2,4-dienoate (CID 53486604) is ethyl (2Z,4Z)-2-(bromomethyl)-5-chloro-5-(4-methylphenyl)penta-2,4-dienoate.
What is the SMILES notation for ethyl (2Z,4Z)-2-(bromomethyl)-5-chloro-5-(4-methylphenyl)penta-2,4-dienoate?
The canonical SMILES for ethyl (2Z,4Z)-2-(bromomethyl)-5-chloro-5-(4-methylphenyl)penta-2,4-dienoate is CCOC(=O)/C(=C/C=C(\Cl)c1ccc(C)cc1)CBr.
What is the InChIKey of ethyl (2Z,4Z)-2-(bromomethyl)-5-chloro-5-(4-methylphenyl)penta-2,4-dienoate?
The InChIKey is XFHIXSWVWUDYEJ-MGDWIPCISA-N. The full InChI is InChI=1S/C15H16BrClO2/c1-3-19-15(18)13(10-16)8-9-14(17)12-6-4-11(2)5-7-12/h4-9H,3,10H2,1-2H3/b13-8+,14-9-.
What are the key properties of ethyl (2Z,4Z)-2-(bromomethyl)-5-chloro-5-(4-methylphenyl)penta-2,4-dienoate?
ethyl (2Z,4Z)-2-(bromomethyl)-5-chloro-5-(4-methylphenyl)penta-2,4-dienoate has a molecular weight of 343.65 g/mol, XLogP of 4.46, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z,4Z)-2-(bromomethyl)-5-chloro-5-(4-methylphenyl)penta-2,4-dienoate is sourced from PubChem (CID 53486604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).