tert-butyl 2-(2-phenylethynyl)benzoate

C19H18O2 — CID 11334935

IUPACtert-butyl 2-(2-phenylethynyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C19H18O2/c1-19(2,3)21-18(20)17-12-8-7-11-16(17)14-13-15-9-5-4-6-10-15/h4-12H,1-3H3
InChIKeyWILOFNBKMCNOPK-UHFFFAOYSA-N
MW278.35 g/mol
LogP4.04
Rot. Bonds1

About tert-butyl 2-(2-phenylethynyl)benzoate

tert-butyl 2-(2-phenylethynyl)benzoate (PubChem CID 11334935) has the molecular formula C19H18O2 and a molecular weight of 278.35 g/mol. Its IUPAC name is tert-butyl 2-(2-phenylethynyl)benzoate.

Molecular Properties

Compound Nametert-butyl 2-(2-phenylethynyl)benzoate
PubChem CID11334935
Molecular FormulaC19H18O2
Molecular Weight278.35 g/mol
Exact Mass278.13
IUPAC Nametert-butyl 2-(2-phenylethynyl)benzoate
SMILESCC(C)(C)OC(=O)c1ccccc1C#Cc1ccccc1
InChIInChI=1S/C19H18O2/c1-19(2,3)21-18(20)17-12-8-7-11-16(17)14-13-15-9-5-4-6-10-15/h4-12H,1-3H3
InChIKeyWILOFNBKMCNOPK-UHFFFAOYSA-N
XLogP4.04
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-(4-bromobut-1-ynyl)benzoate
CID 170467009
ditert-butyl 3,6-bis(2-pyridin-4-ylethynyl)benzene-1,2-dicarboxylate
CID 102527258
CID 71111006
CID 71111006
tert-butyl 2-hydroxybenzoate;cobalt
CID 70348779
4-[2-(2-acetylphenyl)ethynyl]benzoic acid
CID 70289868
tert-butyl 2-fluorosulfanylbenzoate
CID 175320456
tert-butyl N-[4-[2-(2-phenylethynyl)phenyl]but-3-ynyl]carbamate
CID 51356016
tert-butyl 3-cyano-2-iodobenzoate
CID 141156234
1-[2-[2-(4-methoxyphenyl)ethynyl]phenyl]-3-phenylprop-2-yn-1-one
CID 175236811
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
3-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]prop-2-enoic acid
CID 169461032
tert-butyl cyclohepta[f]indene-5-carboxylate
CID 154457537

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-phenylethynyl)benzoate?
The IUPAC name of tert-butyl 2-(2-phenylethynyl)benzoate (CID 11334935) is tert-butyl 2-(2-phenylethynyl)benzoate.
What is the SMILES notation for tert-butyl 2-(2-phenylethynyl)benzoate?
The canonical SMILES for tert-butyl 2-(2-phenylethynyl)benzoate is CC(C)(C)OC(=O)c1ccccc1C#Cc1ccccc1.
What is the InChIKey of tert-butyl 2-(2-phenylethynyl)benzoate?
The InChIKey is WILOFNBKMCNOPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18O2/c1-19(2,3)21-18(20)17-12-8-7-11-16(17)14-13-15-9-5-4-6-10-15/h4-12H,1-3H3.
What are the key properties of tert-butyl 2-(2-phenylethynyl)benzoate?
tert-butyl 2-(2-phenylethynyl)benzoate has a molecular weight of 278.35 g/mol, XLogP of 4.04, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-phenylethynyl)benzoate is sourced from PubChem (CID 11334935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).