methyl 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-methyloxirane-2-carboxylate

C13H13ClO3 — CID 139658789

IUPACmethyl 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-methyloxirane-2-carboxylate
SMILESCOC(=O)C1(C)OC1/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO3/c1-13(12(15)16-2)11(17-13)8-5-9-3-6-10(14)7-4-9/h3-8,11H,1-2H3/b8-5+
InChIKeyUVCLOECGONYIMC-VMPITWQZSA-N
MW252.70 g/mol
LogP2.68
Rot. Bonds3

About methyl 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-methyloxirane-2-carboxylate

methyl 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-methyloxirane-2-carboxylate (PubChem CID 139658789) has the molecular formula C13H13ClO3 and a molecular weight of 252.70 g/mol. Its IUPAC name is methyl 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-methyloxirane-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-methyloxirane-2-carboxylate
PubChem CID139658789
Molecular FormulaC13H13ClO3
Molecular Weight252.70 g/mol
Exact Mass252.06
IUPAC Namemethyl 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-methyloxirane-2-carboxylate
SMILESCOC(=O)C1(C)OC1/C=C/c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO3/c1-13(12(15)16-2)11(17-13)8-5-9-3-6-10(14)7-4-9/h3-8,11H,1-2H3/b8-5+
InChIKeyUVCLOECGONYIMC-VMPITWQZSA-N
XLogP2.68
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-4-(4-chlorophenyl)-2-oxobut-3-enoate
CID 11736256
(E)-3-(4-chlorophenyl)prop-2-enoyl chloride
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CID 71336819
methyl 2-(4-chlorobenzoyl)oxirane-2-carboxylate
CID 11673153
3-(4-chlorophenyl)-N-methylprop-2-enamide
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[(E)-3-(4-chlorophenyl)-1-methoxyprop-2-enylidene]chromium
CID 135076224
[(E)-2-(4-chlorophenyl)ethenyl] acetate
CID 102224059
methyl 1-(4-chlorophenyl)-2,2-dimethylcyclopropane-1-carboxylate
CID 116842803
methyl (1R)-1-[(4-chlorophenyl)methyl]-2-oxocyclopentane-1-carboxylate
CID 7100553
methyl 1-[(4-chlorophenyl)methyl]-2-oxocyclohexane-1-carboxylate
CID 5255758
(E)-3-(4-chlorophenyl)-N-(methoxymethoxy)prop-2-enamide
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CID 108908321

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-methyloxirane-2-carboxylate?
The IUPAC name of methyl 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-methyloxirane-2-carboxylate (CID 139658789) is methyl 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-methyloxirane-2-carboxylate.
What is the SMILES notation for methyl 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-methyloxirane-2-carboxylate?
The canonical SMILES for methyl 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-methyloxirane-2-carboxylate is COC(=O)C1(C)OC1/C=C/c1ccc(Cl)cc1.
What is the InChIKey of methyl 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-methyloxirane-2-carboxylate?
The InChIKey is UVCLOECGONYIMC-VMPITWQZSA-N. The full InChI is InChI=1S/C13H13ClO3/c1-13(12(15)16-2)11(17-13)8-5-9-3-6-10(14)7-4-9/h3-8,11H,1-2H3/b8-5+.
What are the key properties of methyl 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-methyloxirane-2-carboxylate?
methyl 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-methyloxirane-2-carboxylate has a molecular weight of 252.70 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(E)-2-(4-chlorophenyl)ethenyl]-2-methyloxirane-2-carboxylate is sourced from PubChem (CID 139658789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).