ethyl 2-[4-(4-chlorobut-1-ynyl)phenyl]acetate

C14H15ClO2 — CID 170468537

IUPACethyl 2-[4-(4-chlorobut-1-ynyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#CCCCl)cc1
InChIInChI=1S/C14H15ClO2/c1-2-17-14(16)11-13-8-6-12(7-9-13)5-3-4-10-15/h6-9H,2,4,10-11H2,1H3
InChIKeyIONVUGDSLUHAOX-UHFFFAOYSA-N
MW250.72 g/mol
LogP2.77
Rot. Bonds4

About ethyl 2-[4-(4-chlorobut-1-ynyl)phenyl]acetate

ethyl 2-[4-(4-chlorobut-1-ynyl)phenyl]acetate (PubChem CID 170468537) has the molecular formula C14H15ClO2 and a molecular weight of 250.72 g/mol. Its IUPAC name is ethyl 2-[4-(4-chlorobut-1-ynyl)phenyl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-(4-chlorobut-1-ynyl)phenyl]acetate
PubChem CID170468537
Molecular FormulaC14H15ClO2
Molecular Weight250.72 g/mol
Exact Mass250.08
IUPAC Nameethyl 2-[4-(4-chlorobut-1-ynyl)phenyl]acetate
SMILESCCOC(=O)Cc1ccc(C#CCCCl)cc1
InChIInChI=1S/C14H15ClO2/c1-2-17-14(16)11-13-8-6-12(7-9-13)5-3-4-10-15/h6-9H,2,4,10-11H2,1H3
InChIKeyIONVUGDSLUHAOX-UHFFFAOYSA-N
XLogP2.77
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.72
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-(4-chlorobut-1-ynyl)phenyl]acetate?
The IUPAC name of ethyl 2-[4-(4-chlorobut-1-ynyl)phenyl]acetate (CID 170468537) is ethyl 2-[4-(4-chlorobut-1-ynyl)phenyl]acetate.
What is the SMILES notation for ethyl 2-[4-(4-chlorobut-1-ynyl)phenyl]acetate?
The canonical SMILES for ethyl 2-[4-(4-chlorobut-1-ynyl)phenyl]acetate is CCOC(=O)Cc1ccc(C#CCCCl)cc1.
What is the InChIKey of ethyl 2-[4-(4-chlorobut-1-ynyl)phenyl]acetate?
The InChIKey is IONVUGDSLUHAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClO2/c1-2-17-14(16)11-13-8-6-12(7-9-13)5-3-4-10-15/h6-9H,2,4,10-11H2,1H3.
What are the key properties of ethyl 2-[4-(4-chlorobut-1-ynyl)phenyl]acetate?
ethyl 2-[4-(4-chlorobut-1-ynyl)phenyl]acetate has a molecular weight of 250.72 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-(4-chlorobut-1-ynyl)phenyl]acetate is sourced from PubChem (CID 170468537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).