dimethyl 2-[2-(2-quinolin-3-ylethynyl)phenyl]cyclopropane-1,1-dicarboxylate

C24H19NO4 — CID 135028571

IUPACdimethyl 2-[2-(2-quinolin-3-ylethynyl)phenyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1c1ccccc1C#Cc1cnc2ccccc2c1
InChIInChI=1S/C24H19NO4/c1-28-22(26)24(23(27)29-2)14-20(24)19-9-5-3-7-17(19)12-11-16-13-18-8-4-6-10-21(18)25-15-16/h3-10,13,15,20H,14H2,1-2H3
InChIKeyPJNWZVNOOGUJSC-UHFFFAOYSA-N
MW385.42 g/mol
LogP3.45
Rot. Bonds3

About dimethyl 2-[2-(2-quinolin-3-ylethynyl)phenyl]cyclopropane-1,1-dicarboxylate

dimethyl 2-[2-(2-quinolin-3-ylethynyl)phenyl]cyclopropane-1,1-dicarboxylate (PubChem CID 135028571) has the molecular formula C24H19NO4 and a molecular weight of 385.42 g/mol. Its IUPAC name is dimethyl 2-[2-(2-quinolin-3-ylethynyl)phenyl]cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-[2-(2-quinolin-3-ylethynyl)phenyl]cyclopropane-1,1-dicarboxylate
PubChem CID135028571
Molecular FormulaC24H19NO4
Molecular Weight385.42 g/mol
Exact Mass385.13
IUPAC Namedimethyl 2-[2-(2-quinolin-3-ylethynyl)phenyl]cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1c1ccccc1C#Cc1cnc2ccccc2c1
InChIInChI=1S/C24H19NO4/c1-28-22(26)24(23(27)29-2)14-20(24)19-9-5-3-7-17(19)12-11-16-13-18-8-4-6-10-21(18)25-15-16/h3-10,13,15,20H,14H2,1-2H3
InChIKeyPJNWZVNOOGUJSC-UHFFFAOYSA-N
XLogP3.45
TPSA65.49 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.42
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[2-(2-quinolin-3-ylethynyl)phenyl]cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-[2-(2-quinolin-3-ylethynyl)phenyl]cyclopropane-1,1-dicarboxylate (CID 135028571) is dimethyl 2-[2-(2-quinolin-3-ylethynyl)phenyl]cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-[2-(2-quinolin-3-ylethynyl)phenyl]cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-[2-(2-quinolin-3-ylethynyl)phenyl]cyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC1c1ccccc1C#Cc1cnc2ccccc2c1.
What is the InChIKey of dimethyl 2-[2-(2-quinolin-3-ylethynyl)phenyl]cyclopropane-1,1-dicarboxylate?
The InChIKey is PJNWZVNOOGUJSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19NO4/c1-28-22(26)24(23(27)29-2)14-20(24)19-9-5-3-7-17(19)12-11-16-13-18-8-4-6-10-21(18)25-15-16/h3-10,13,15,20H,14H2,1-2H3.
What are the key properties of dimethyl 2-[2-(2-quinolin-3-ylethynyl)phenyl]cyclopropane-1,1-dicarboxylate?
dimethyl 2-[2-(2-quinolin-3-ylethynyl)phenyl]cyclopropane-1,1-dicarboxylate has a molecular weight of 385.42 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[2-(2-quinolin-3-ylethynyl)phenyl]cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 135028571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).