ethyl 4-(2-chloroprop-2-enoxy)benzoate

C12H13ClO3 — CID 60644502

IUPACethyl 4-(2-chloroprop-2-enoxy)benzoate
SMILESC=C(Cl)COc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C12H13ClO3/c1-3-15-12(14)10-4-6-11(7-5-10)16-8-9(2)13/h4-7H,2-3,8H2,1H3
InChIKeyMKDGRKGDSHNXPN-UHFFFAOYSA-N
MW240.69 g/mol
LogP2.99
Rot. Bonds5

About ethyl 4-(2-chloroprop-2-enoxy)benzoate

ethyl 4-(2-chloroprop-2-enoxy)benzoate (PubChem CID 60644502) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is ethyl 4-(2-chloroprop-2-enoxy)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-chloroprop-2-enoxy)benzoate
PubChem CID60644502
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Nameethyl 4-(2-chloroprop-2-enoxy)benzoate
SMILESC=C(Cl)COc1ccc(C(=O)OCC)cc1
InChIInChI=1S/C12H13ClO3/c1-3-15-12(14)10-4-6-11(7-5-10)16-8-9(2)13/h4-7H,2-3,8H2,1H3
InChIKeyMKDGRKGDSHNXPN-UHFFFAOYSA-N
XLogP2.99
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 4-[2-(chloromethyl)prop-2-enoxy]benzoate
CID 103066145
ethyl 4-[(E)-3-chloro-2-methylprop-2-enoxy]benzoate
CID 106436664
ethyl 4-[2-[2-[2-(4-methylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 4932618
ethyl 4-[11-(4-chlorophenoxy)undecoxy]benzoate
CID 21319306
ethyl 4-(2-ethylbutoxy)benzoate
CID 82926863
ethyl 4-(3-fluoropropoxy)benzoate
CID 81106633
ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
ethyl 4-(4-butoxybenzoyl)benzoate
CID 70804443
ethyl 4-methoxybenzoate;hydrochloride
CID 143432301
ethyl 4-[2-(cyanomethylamino)-2-oxoethoxy]benzoate
CID 63118906
ethyl 4-[(2S)-2-hydroxybutoxy]benzoate
CID 15106108

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloroprop-2-enoxy)benzoate?
The IUPAC name of ethyl 4-(2-chloroprop-2-enoxy)benzoate (CID 60644502) is ethyl 4-(2-chloroprop-2-enoxy)benzoate.
What is the SMILES notation for ethyl 4-(2-chloroprop-2-enoxy)benzoate?
The canonical SMILES for ethyl 4-(2-chloroprop-2-enoxy)benzoate is C=C(Cl)COc1ccc(C(=O)OCC)cc1.
What is the InChIKey of ethyl 4-(2-chloroprop-2-enoxy)benzoate?
The InChIKey is MKDGRKGDSHNXPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c1-3-15-12(14)10-4-6-11(7-5-10)16-8-9(2)13/h4-7H,2-3,8H2,1H3.
What are the key properties of ethyl 4-(2-chloroprop-2-enoxy)benzoate?
ethyl 4-(2-chloroprop-2-enoxy)benzoate has a molecular weight of 240.69 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloroprop-2-enoxy)benzoate is sourced from PubChem (CID 60644502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).