ethyl 4-[(E)-3-chloro-2-methylprop-2-enoxy]benzoate

C13H15ClO3 — CID 106436664

IUPACethyl 4-[(E)-3-chloro-2-methylprop-2-enoxy]benzoate
SMILESCCOC(=O)c1ccc(OC/C(C)=C/Cl)cc1
InChIInChI=1S/C13H15ClO3/c1-3-16-13(15)11-4-6-12(7-5-11)17-9-10(2)8-14/h4-8H,3,9H2,1-2H3/b10-8+
InChIKeyYXZODZDGXNEMSG-CSKARUKUSA-N
MW254.71 g/mol
LogP3.38
Rot. Bonds5

About ethyl 4-[(E)-3-chloro-2-methylprop-2-enoxy]benzoate

ethyl 4-[(E)-3-chloro-2-methylprop-2-enoxy]benzoate (PubChem CID 106436664) has the molecular formula C13H15ClO3 and a molecular weight of 254.71 g/mol. Its IUPAC name is ethyl 4-[(E)-3-chloro-2-methylprop-2-enoxy]benzoate.

Molecular Properties

Compound Nameethyl 4-[(E)-3-chloro-2-methylprop-2-enoxy]benzoate
PubChem CID106436664
Molecular FormulaC13H15ClO3
Molecular Weight254.71 g/mol
Exact Mass254.07
IUPAC Nameethyl 4-[(E)-3-chloro-2-methylprop-2-enoxy]benzoate
SMILESCCOC(=O)c1ccc(OC/C(C)=C/Cl)cc1
InChIInChI=1S/C13H15ClO3/c1-3-16-13(15)11-4-6-12(7-5-11)17-9-10(2)8-14/h4-8H,3,9H2,1-2H3/b10-8+
InChIKeyYXZODZDGXNEMSG-CSKARUKUSA-N
XLogP3.38
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.71
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-(2-chloroprop-2-enoxy)benzoate
CID 60644502
ethyl 4-[2-(chloromethyl)prop-2-enoxy]benzoate
CID 103066145
ethyl 4-[2-[2-[2-(4-methylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932618
ethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate
CID 63118906
ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
CID 21319306
bis(4-ethoxycarbonylphenyl) (Z)-but-2-enedioate
CID 58764671
ethyl 4-(3-fluoropropoxy)benzoate
CID 81106633
ethyl 4-(2-ethylbutoxy)benzoate
CID 82926863
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(E)-3-chloro-2-methylprop-2-enoxy]benzoate?
The IUPAC name of ethyl 4-[(E)-3-chloro-2-methylprop-2-enoxy]benzoate (CID 106436664) is ethyl 4-[(E)-3-chloro-2-methylprop-2-enoxy]benzoate.
What is the SMILES notation for ethyl 4-[(E)-3-chloro-2-methylprop-2-enoxy]benzoate?
The canonical SMILES for ethyl 4-[(E)-3-chloro-2-methylprop-2-enoxy]benzoate is CCOC(=O)c1ccc(OC/C(C)=C/Cl)cc1.
What is the InChIKey of ethyl 4-[(E)-3-chloro-2-methylprop-2-enoxy]benzoate?
The InChIKey is YXZODZDGXNEMSG-CSKARUKUSA-N. The full InChI is InChI=1S/C13H15ClO3/c1-3-16-13(15)11-4-6-12(7-5-11)17-9-10(2)8-14/h4-8H,3,9H2,1-2H3/b10-8+.
What are the key properties of ethyl 4-[(E)-3-chloro-2-methylprop-2-enoxy]benzoate?
ethyl 4-[(E)-3-chloro-2-methylprop-2-enoxy]benzoate has a molecular weight of 254.71 g/mol, XLogP of 3.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(E)-3-chloro-2-methylprop-2-enoxy]benzoate is sourced from PubChem (CID 106436664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).