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

C20H15ClN2O2 — CID 90574772

IUPACN-[4-(2-chlorophenoxy)but-2-ynyl]quinoline-2-carboxamide
SMILESO=C(NCC#CCOc1ccccc1Cl)c1ccc2ccccc2n1
InChIInChI=1S/C20H15ClN2O2/c21-16-8-2-4-10-19(16)25-14-6-5-13-22-20(24)18-12-11-15-7-1-3-9-17(15)23-18/h1-4,7-12H,13-14H2,(H,22,24)
InChIKeyDZUQQBRSTQSYBE-UHFFFAOYSA-N
MW350.81 g/mol
LogP3.70
Rot. Bonds4

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

N-[4-(2-chlorophenoxy)but-2-ynyl]quinoline-2-carboxamide (PubChem CID 90574772) has the molecular formula C20H15ClN2O2 and a molecular weight of 350.81 g/mol. Its IUPAC name is N-[4-(2-chlorophenoxy)but-2-ynyl]quinoline-2-carboxamide.

Molecular Properties

Compound NameN-[4-(2-chlorophenoxy)but-2-ynyl]quinoline-2-carboxamide
PubChem CID90574772
Molecular FormulaC20H15ClN2O2
Molecular Weight350.81 g/mol
Exact Mass350.08
IUPAC NameN-[4-(2-chlorophenoxy)but-2-ynyl]quinoline-2-carboxamide
SMILESO=C(NCC#CCOc1ccccc1Cl)c1ccc2ccccc2n1
InChIInChI=1S/C20H15ClN2O2/c21-16-8-2-4-10-19(16)25-14-6-5-13-22-20(24)18-12-11-15-7-1-3-9-17(15)23-18/h1-4,7-12H,13-14H2,(H,22,24)
InChIKeyDZUQQBRSTQSYBE-UHFFFAOYSA-N
XLogP3.70
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.81
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(2-prop-2-enylphenoxy)but-2-ynyl]quinoline-2-carboxamide
CID 90576807
4-chloro-N-[4-(2-chlorophenoxy)but-2-ynyl]benzamide
CID 90574833
N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-dimethoxybenzamide
CID 90574822
2-chloro-N-(4-quinolin-8-yloxybut-2-ynyl)benzamide
CID 90579697
N-[4-(2-chlorophenoxy)but-2-ynyl]-3,4-diethoxybenzamide
CID 90574825
5-bromo-N-[4-(2-chlorophenoxy)but-2-ynyl]furan-2-carboxamide
CID 90574896
N-[4-(2-chlorophenoxy)but-2-ynyl]-2,2-diphenylacetamide
CID 90574886
2-chloro-N-(4-quinolin-7-yloxybut-2-ynyl)benzamide
CID 90580105
2-(1,3-benzothiazol-2-ylsulfanyl)-N-[4-(2-chlorophenoxy)but-2-ynyl]acetamide
CID 90574743
N-(2-chlorophenyl)quinoline-2-carboxamide
CID 878226
N-[4-(2-chlorophenoxy)but-2-ynyl]-3,3-diphenylpropanamide
CID 90574890
1-benzhydryl-3-[4-(2-chlorophenoxy)but-2-ynyl]urea
CID 90575002

Frequently Asked Questions

What is the IUPAC name of N-[4-(2-chlorophenoxy)but-2-ynyl]quinoline-2-carboxamide?
The IUPAC name of N-[4-(2-chlorophenoxy)but-2-ynyl]quinoline-2-carboxamide (CID 90574772) is N-[4-(2-chlorophenoxy)but-2-ynyl]quinoline-2-carboxamide.
What is the SMILES notation for N-[4-(2-chlorophenoxy)but-2-ynyl]quinoline-2-carboxamide?
The canonical SMILES for N-[4-(2-chlorophenoxy)but-2-ynyl]quinoline-2-carboxamide is O=C(NCC#CCOc1ccccc1Cl)c1ccc2ccccc2n1.
What is the InChIKey of N-[4-(2-chlorophenoxy)but-2-ynyl]quinoline-2-carboxamide?
The InChIKey is DZUQQBRSTQSYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O2/c21-16-8-2-4-10-19(16)25-14-6-5-13-22-20(24)18-12-11-15-7-1-3-9-17(15)23-18/h1-4,7-12H,13-14H2,(H,22,24).
What are the key properties of N-[4-(2-chlorophenoxy)but-2-ynyl]quinoline-2-carboxamide?
N-[4-(2-chlorophenoxy)but-2-ynyl]quinoline-2-carboxamide has a molecular weight of 350.81 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-chlorophenoxy)but-2-ynyl]quinoline-2-carboxamide is sourced from PubChem (CID 90574772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).