3-(1-phenyl-2H-quinolin-2-yl)prop-2-ynyl prop-2-enoate

C21H17NO2 — CID 139248939

IUPAC3-(1-phenyl-2H-quinolin-2-yl)prop-2-ynyl prop-2-enoate
SMILESC=CC(=O)OCC#CC1C=Cc2ccccc2N1c1ccccc1
InChIInChI=1S/C21H17NO2/c1-2-21(23)24-16-8-12-19-15-14-17-9-6-7-13-20(17)22(19)18-10-4-3-5-11-18/h2-7,9-11,13-15,19H,1,16H2
InChIKeyBEVNPNASOROLSC-UHFFFAOYSA-N
MW315.37 g/mol
LogP3.95
Rot. Bonds3

About 3-(1-phenyl-2H-quinolin-2-yl)prop-2-ynyl prop-2-enoate

3-(1-phenyl-2H-quinolin-2-yl)prop-2-ynyl prop-2-enoate (PubChem CID 139248939) has the molecular formula C21H17NO2 and a molecular weight of 315.37 g/mol. Its IUPAC name is 3-(1-phenyl-2H-quinolin-2-yl)prop-2-ynyl prop-2-enoate.

Molecular Properties

Compound Name3-(1-phenyl-2H-quinolin-2-yl)prop-2-ynyl prop-2-enoate
PubChem CID139248939
Molecular FormulaC21H17NO2
Molecular Weight315.37 g/mol
Exact Mass315.13
IUPAC Name3-(1-phenyl-2H-quinolin-2-yl)prop-2-ynyl prop-2-enoate
SMILESC=CC(=O)OCC#CC1C=Cc2ccccc2N1c1ccccc1
InChIInChI=1S/C21H17NO2/c1-2-21(23)24-16-8-12-19-15-14-17-9-6-7-13-20(17)22(19)18-10-4-3-5-11-18/h2-7,9-11,13-15,19H,1,16H2
InChIKeyBEVNPNASOROLSC-UHFFFAOYSA-N
XLogP3.95
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 53.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(1-phenyl-2H-quinolin-2-yl)prop-2-ynyl prop-2-enoate?
The IUPAC name of 3-(1-phenyl-2H-quinolin-2-yl)prop-2-ynyl prop-2-enoate (CID 139248939) is 3-(1-phenyl-2H-quinolin-2-yl)prop-2-ynyl prop-2-enoate.
What is the SMILES notation for 3-(1-phenyl-2H-quinolin-2-yl)prop-2-ynyl prop-2-enoate?
The canonical SMILES for 3-(1-phenyl-2H-quinolin-2-yl)prop-2-ynyl prop-2-enoate is C=CC(=O)OCC#CC1C=Cc2ccccc2N1c1ccccc1.
What is the InChIKey of 3-(1-phenyl-2H-quinolin-2-yl)prop-2-ynyl prop-2-enoate?
The InChIKey is BEVNPNASOROLSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO2/c1-2-21(23)24-16-8-12-19-15-14-17-9-6-7-13-20(17)22(19)18-10-4-3-5-11-18/h2-7,9-11,13-15,19H,1,16H2.
What are the key properties of 3-(1-phenyl-2H-quinolin-2-yl)prop-2-ynyl prop-2-enoate?
3-(1-phenyl-2H-quinolin-2-yl)prop-2-ynyl prop-2-enoate has a molecular weight of 315.37 g/mol, XLogP of 3.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenyl-2H-quinolin-2-yl)prop-2-ynyl prop-2-enoate is sourced from PubChem (CID 139248939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).