ethyl 3-(3-chlorophenyl)prop-2-ynoate

C11H9ClO2 — CID 641309

IUPACethyl 3-(3-chlorophenyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1cccc(Cl)c1
InChIInChI=1S/C11H9ClO2/c1-2-14-11(13)7-6-9-4-3-5-10(12)8-9/h3-5,8H,2H2,1H3
InChIKeyOYXZPRMCXGEXCK-UHFFFAOYSA-N
MW208.64 g/mol
LogP2.25
Rot. Bonds1

About ethyl 3-(3-chlorophenyl)prop-2-ynoate

ethyl 3-(3-chlorophenyl)prop-2-ynoate (PubChem CID 641309) has the molecular formula C11H9ClO2 and a molecular weight of 208.64 g/mol. Its IUPAC name is ethyl 3-(3-chlorophenyl)prop-2-ynoate.

Molecular Properties

Compound Nameethyl 3-(3-chlorophenyl)prop-2-ynoate
PubChem CID641309
Molecular FormulaC11H9ClO2
Molecular Weight208.64 g/mol
Exact Mass208.03
IUPAC Nameethyl 3-(3-chlorophenyl)prop-2-ynoate
SMILESCCOC(=O)C#Cc1cccc(Cl)c1
InChIInChI=1S/C11H9ClO2/c1-2-14-11(13)7-6-9-4-3-5-10(12)8-9/h3-5,8H,2H2,1H3
InChIKeyOYXZPRMCXGEXCK-UHFFFAOYSA-N
XLogP2.25
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.64
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(3-chlorophenyl)prop-2-ynoate?
The IUPAC name of ethyl 3-(3-chlorophenyl)prop-2-ynoate (CID 641309) is ethyl 3-(3-chlorophenyl)prop-2-ynoate.
What is the SMILES notation for ethyl 3-(3-chlorophenyl)prop-2-ynoate?
The canonical SMILES for ethyl 3-(3-chlorophenyl)prop-2-ynoate is CCOC(=O)C#Cc1cccc(Cl)c1.
What is the InChIKey of ethyl 3-(3-chlorophenyl)prop-2-ynoate?
The InChIKey is OYXZPRMCXGEXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO2/c1-2-14-11(13)7-6-9-4-3-5-10(12)8-9/h3-5,8H,2H2,1H3.
What are the key properties of ethyl 3-(3-chlorophenyl)prop-2-ynoate?
ethyl 3-(3-chlorophenyl)prop-2-ynoate has a molecular weight of 208.64 g/mol, XLogP of 2.25, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(3-chlorophenyl)prop-2-ynoate is sourced from PubChem (CID 641309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).