4-phenylbut-3-yn-2-yl 2-chloroacetate

C12H11ClO2 — CID 11322025

IUPAC4-phenylbut-3-yn-2-yl 2-chloroacetate
SMILESCC(C#Cc1ccccc1)OC(=O)CCl
InChIInChI=1S/C12H11ClO2/c1-10(15-12(14)9-13)7-8-11-5-3-2-4-6-11/h2-6,10H,9H2,1H3
InChIKeyTVQDCSCCUDGZDU-UHFFFAOYSA-N
MW222.67 g/mol
LogP2.21
Rot. Bonds2

About 4-phenylbut-3-yn-2-yl 2-chloroacetate

4-phenylbut-3-yn-2-yl 2-chloroacetate (PubChem CID 11322025) has the molecular formula C12H11ClO2 and a molecular weight of 222.67 g/mol. Its IUPAC name is 4-phenylbut-3-yn-2-yl 2-chloroacetate.

Molecular Properties

Compound Name4-phenylbut-3-yn-2-yl 2-chloroacetate
PubChem CID11322025
Molecular FormulaC12H11ClO2
Molecular Weight222.67 g/mol
Exact Mass222.04
IUPAC Name4-phenylbut-3-yn-2-yl 2-chloroacetate
SMILESCC(C#Cc1ccccc1)OC(=O)CCl
InChIInChI=1S/C12H11ClO2/c1-10(15-12(14)9-13)7-8-11-5-3-2-4-6-11/h2-6,10H,9H2,1H3
InChIKeyTVQDCSCCUDGZDU-UHFFFAOYSA-N
XLogP2.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.67
LogP ≤ 52.21
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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Related Compounds

[(1R)-1-phenylethyl] 2-chloroacetate
CID 14113253
(3R)-3-methyl-5-phenylpent-4-yn-2-one
CID 158222149
(4S)-4-methyl-6-phenylhex-5-yn-2-one
CID 138979864
1-phenylhex-1-yn-3-yl acetate
CID 3718718
methyl (4S)-4-hydroxy-6-phenylhex-5-ynoate
CID 15659536
silyl 5-phenyl-3-(2-phenylethynyl)pent-4-ynoate
CID 173217164
[(3S)-3-[cyclohexylidene(diethoxyphosphoryl)methoxy]but-1-ynyl]benzene
CID 134955647
(4,4-dimethyl-1-phenylpent-1-yn-3-yl) acetate
CID 11345245
(4S)-4-hydroxy-6-phenylhex-5-yn-2-one
CID 130635679
1-phenylhex-5-en-1-yn-3-yl acetate
CID 102073448
(2S,3R)-5-phenylpent-4-yne-2,3-diol
CID 130992150
ethyl (2S,3R)-2,3-dihydroxy-5-phenylpent-4-ynoate
CID 23248824

Frequently Asked Questions

What is the IUPAC name of 4-phenylbut-3-yn-2-yl 2-chloroacetate?
The IUPAC name of 4-phenylbut-3-yn-2-yl 2-chloroacetate (CID 11322025) is 4-phenylbut-3-yn-2-yl 2-chloroacetate.
What is the SMILES notation for 4-phenylbut-3-yn-2-yl 2-chloroacetate?
The canonical SMILES for 4-phenylbut-3-yn-2-yl 2-chloroacetate is CC(C#Cc1ccccc1)OC(=O)CCl.
What is the InChIKey of 4-phenylbut-3-yn-2-yl 2-chloroacetate?
The InChIKey is TVQDCSCCUDGZDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO2/c1-10(15-12(14)9-13)7-8-11-5-3-2-4-6-11/h2-6,10H,9H2,1H3.
What are the key properties of 4-phenylbut-3-yn-2-yl 2-chloroacetate?
4-phenylbut-3-yn-2-yl 2-chloroacetate has a molecular weight of 222.67 g/mol, XLogP of 2.21, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenylbut-3-yn-2-yl 2-chloroacetate is sourced from PubChem (CID 11322025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).