methyl (E)-4,4-dichloro-3-phenylbut-2-enoate

C11H10Cl2O2 — CID 121219418

IUPACmethyl (E)-4,4-dichloro-3-phenylbut-2-enoate
SMILESCOC(=O)/C=C(\c1ccccc1)C(Cl)Cl
InChIInChI=1S/C11H10Cl2O2/c1-15-10(14)7-9(11(12)13)8-5-3-2-4-6-8/h2-7,11H,1H3/b9-7+
InChIKeyCVPMXZUHLVEPLJ-VQHVLOKHSA-N
MW245.11 g/mol
LogP3.05
Rot. Bonds3

About methyl (E)-4,4-dichloro-3-phenylbut-2-enoate

methyl (E)-4,4-dichloro-3-phenylbut-2-enoate (PubChem CID 121219418) has the molecular formula C11H10Cl2O2 and a molecular weight of 245.11 g/mol. Its IUPAC name is methyl (E)-4,4-dichloro-3-phenylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4,4-dichloro-3-phenylbut-2-enoate
PubChem CID121219418
Molecular FormulaC11H10Cl2O2
Molecular Weight245.11 g/mol
Exact Mass244.01
IUPAC Namemethyl (E)-4,4-dichloro-3-phenylbut-2-enoate
SMILESCOC(=O)/C=C(\c1ccccc1)C(Cl)Cl
InChIInChI=1S/C11H10Cl2O2/c1-15-10(14)7-9(11(12)13)8-5-3-2-4-6-8/h2-7,11H,1H3/b9-7+
InChIKeyCVPMXZUHLVEPLJ-VQHVLOKHSA-N
XLogP3.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.11
LogP ≤ 53.05
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'}

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Related Compounds

methyl 4-methyl-3-phenylpent-2-enoate
CID 85106865
methyl (E)-3-phenylbut-2-enoate
CID 5354835
methyl (E)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate
CID 11336398
methyl (Z)-4-[(2-methoxy-2-oxoethyl)-methylamino]-3-phenylpent-2-enoate;hydrochloride
CID 11174825
dimethyl (2E,4E)-3-phenylhexa-2,4-dienedioate
CID 132558709
methyl (Z)-3-phenyl-3-trimethylstannylprop-2-enoate
CID 10663790
methyl (Z)-3,5-diphenylpent-2-enoate
CID 118455591
methyl (2E,4E)-3,4,5-triphenylpenta-2,4-dienoate
CID 101482031
methyl (2E,4E)-3,5-diphenylpenta-2,4-dienoate
CID 134940944
methyl (Z)-3-[benzoyl(methyl)amino]-3-phenylprop-2-enoate
CID 71127944
methyl 3-[(2-chloroacetyl)-fluoroamino]-3-phenylprop-2-enoate
CID 173420386
methyl (Z)-5-hydroxy-3-methyl-5-phenylpent-2-enoate
CID 101073469

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4,4-dichloro-3-phenylbut-2-enoate?
The IUPAC name of methyl (E)-4,4-dichloro-3-phenylbut-2-enoate (CID 121219418) is methyl (E)-4,4-dichloro-3-phenylbut-2-enoate.
What is the SMILES notation for methyl (E)-4,4-dichloro-3-phenylbut-2-enoate?
The canonical SMILES for methyl (E)-4,4-dichloro-3-phenylbut-2-enoate is COC(=O)/C=C(\c1ccccc1)C(Cl)Cl.
What is the InChIKey of methyl (E)-4,4-dichloro-3-phenylbut-2-enoate?
The InChIKey is CVPMXZUHLVEPLJ-VQHVLOKHSA-N. The full InChI is InChI=1S/C11H10Cl2O2/c1-15-10(14)7-9(11(12)13)8-5-3-2-4-6-8/h2-7,11H,1H3/b9-7+.
What are the key properties of methyl (E)-4,4-dichloro-3-phenylbut-2-enoate?
methyl (E)-4,4-dichloro-3-phenylbut-2-enoate has a molecular weight of 245.11 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4,4-dichloro-3-phenylbut-2-enoate is sourced from PubChem (CID 121219418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).