N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]quinoline-2-carboxamide

C23H20N2O2 — CID 90576807

IUPACN-[4-(2-prop-2-enylphenoxy)but-2-ynyl]quinoline-2-carboxamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C23H20N2O2/c1-2-9-19-11-4-6-13-22(19)27-17-8-7-16-24-23(26)21-15-14-18-10-3-5-12-20(18)25-21/h2-6,10-15H,1,9,16-17H2,(H,24,26)
InChIKeyGGSGUCRNOOMWRL-UHFFFAOYSA-N
MW356.43 g/mol
LogP3.78
Rot. Bonds6

About N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]quinoline-2-carboxamide

N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]quinoline-2-carboxamide (PubChem CID 90576807) has the molecular formula C23H20N2O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2-prop-2-enylphenoxy)but-2-ynyl]quinoline-2-carboxamide
PubChem CID90576807
Molecular FormulaC23H20N2O2
Molecular Weight356.43 g/mol
Exact Mass356.15
IUPAC NameN-[4-(2-prop-2-enylphenoxy)but-2-ynyl]quinoline-2-carboxamide
SMILESC=CCc1ccccc1OCC#CCNC(=O)c1ccc2ccccc2n1
InChIInChI=1S/C23H20N2O2/c1-2-9-19-11-4-6-13-22(19)27-17-8-7-16-24-23(26)21-15-14-18-10-3-5-12-20(18)25-21/h2-6,10-15H,1,9,16-17H2,(H,24,26)
InChIKeyGGSGUCRNOOMWRL-UHFFFAOYSA-N
XLogP3.78
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-chlorophenoxy)but-2-ynyl]quinoline-2-carboxamide
CID 90574772
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]naphthalene-2-carboxamide
CID 90576897
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyrazine-2-carboxamide
CID 90576987
4-fluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576870
2-iodo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576877
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]-1,2-oxazole-5-carboxamide
CID 90576758
4-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131581
4-ethoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576857
2-phenoxy-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 121131573
3,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576879
2,4-difluoro-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]benzamide
CID 90576964
5-bromo-N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]pyridine-3-carboxamide
CID 90576815

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]quinoline-2-carboxamide?
The IUPAC name of N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]quinoline-2-carboxamide (CID 90576807) is N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]quinoline-2-carboxamide?
The canonical SMILES for N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]quinoline-2-carboxamide is C=CCc1ccccc1OCC#CCNC(=O)c1ccc2ccccc2n1.
What is the InChIKey of N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]quinoline-2-carboxamide?
The InChIKey is GGSGUCRNOOMWRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2/c1-2-9-19-11-4-6-13-22(19)27-17-8-7-16-24-23(26)21-15-14-18-10-3-5-12-20(18)25-21/h2-6,10-15H,1,9,16-17H2,(H,24,26).
What are the key properties of N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]quinoline-2-carboxamide?
N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]quinoline-2-carboxamide has a molecular weight of 356.43 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]quinoline-2-carboxamide is sourced from PubChem (CID 90576807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).