diethyl 3-ethynyl-4-phenylbenzene-1,2-dicarboxylate

C20H18O4 — CID 23089256

IUPACdiethyl 3-ethynyl-4-phenylbenzene-1,2-dicarboxylate
SMILESC#Cc1c(-c2ccccc2)ccc(C(=O)OCC)c1C(=O)OCC
InChIInChI=1S/C20H18O4/c1-4-15-16(14-10-8-7-9-11-14)12-13-17(19(21)23-5-2)18(15)20(22)24-6-3/h1,7-13H,5-6H2,2-3H3
InChIKeyXARHSOUVVXPOJL-UHFFFAOYSA-N
MW322.36 g/mol
LogP3.69
Rot. Bonds5

About diethyl 3-ethynyl-4-phenylbenzene-1,2-dicarboxylate

diethyl 3-ethynyl-4-phenylbenzene-1,2-dicarboxylate (PubChem CID 23089256) has the molecular formula C20H18O4 and a molecular weight of 322.36 g/mol. Its IUPAC name is diethyl 3-ethynyl-4-phenylbenzene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-ethynyl-4-phenylbenzene-1,2-dicarboxylate
PubChem CID23089256
Molecular FormulaC20H18O4
Molecular Weight322.36 g/mol
Exact Mass322.12
IUPAC Namediethyl 3-ethynyl-4-phenylbenzene-1,2-dicarboxylate
SMILESC#Cc1c(-c2ccccc2)ccc(C(=O)OCC)c1C(=O)OCC
InChIInChI=1S/C20H18O4/c1-4-15-16(14-10-8-7-9-11-14)12-13-17(19(21)23-5-2)18(15)20(22)24-6-3/h1,7-13H,5-6H2,2-3H3
InChIKeyXARHSOUVVXPOJL-UHFFFAOYSA-N
XLogP3.69
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-methyl-6-phenylbenzoate
CID 86249615
ethyl 2-hydroxy-4-phenylnaphthalene-1-carboxylate
CID 13200815
ethyl 3,7-diphenyl-1-benzofuran-4-carboxylate
CID 122221972
ethyl 2-ethynylbenzoate
CID 11816148
ethyl 2-amino-3-chloro-6-phenylbenzoate
CID 107529091
ethyl 3-(hydroxymethyl)-4-phenylbenzoate
CID 175285758
ethyl 2-amino-4-phenyl-1H-pyrrole-3-carboxylate
CID 2763622
ethyl 3-(4-methylphenyl)-7-phenyl-1-benzofuran-4-carboxylate
CID 122221967
ethyl 2-(4-methylphenyl)benzoate
CID 10922668
diethyl 4-methyl-3-sulfanylbenzene-1,2-dicarboxylate
CID 21433203
ethyl 2-aminoazulene-1-carboxylate
CID 11458568
diethyl 2-chloro-4-phenylazulene-1,3-dicarboxylate
CID 10500140

Frequently Asked Questions

What is the IUPAC name of diethyl 3-ethynyl-4-phenylbenzene-1,2-dicarboxylate?
The IUPAC name of diethyl 3-ethynyl-4-phenylbenzene-1,2-dicarboxylate (CID 23089256) is diethyl 3-ethynyl-4-phenylbenzene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 3-ethynyl-4-phenylbenzene-1,2-dicarboxylate?
The canonical SMILES for diethyl 3-ethynyl-4-phenylbenzene-1,2-dicarboxylate is C#Cc1c(-c2ccccc2)ccc(C(=O)OCC)c1C(=O)OCC.
What is the InChIKey of diethyl 3-ethynyl-4-phenylbenzene-1,2-dicarboxylate?
The InChIKey is XARHSOUVVXPOJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4/c1-4-15-16(14-10-8-7-9-11-14)12-13-17(19(21)23-5-2)18(15)20(22)24-6-3/h1,7-13H,5-6H2,2-3H3.
What are the key properties of diethyl 3-ethynyl-4-phenylbenzene-1,2-dicarboxylate?
diethyl 3-ethynyl-4-phenylbenzene-1,2-dicarboxylate has a molecular weight of 322.36 g/mol, XLogP of 3.69, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-ethynyl-4-phenylbenzene-1,2-dicarboxylate is sourced from PubChem (CID 23089256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).