N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide

C25H20ClFN2O2 — CID 46099134

IUPACN-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)NCc3ccc(F)c(Cl)c3)c3ccccc3n2)cc1
InChIInChI=1S/C25H20ClFN2O2/c1-2-31-18-10-8-17(9-11-18)24-14-20(19-5-3-4-6-23(19)29-24)25(30)28-15-16-7-12-22(27)21(26)13-16/h3-14H,2,15H2,1H3,(H,28,30)
InChIKeyBMCGGRCRLFMPME-UHFFFAOYSA-N
MW434.90 g/mol
LogP6.02
Rot. Bonds6

About N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide

N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide (PubChem CID 46099134) has the molecular formula C25H20ClFN2O2 and a molecular weight of 434.90 g/mol. Its IUPAC name is N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
PubChem CID46099134
Molecular FormulaC25H20ClFN2O2
Molecular Weight434.90 g/mol
Exact Mass434.12
IUPAC NameN-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide
SMILESCCOc1ccc(-c2cc(C(=O)NCc3ccc(F)c(Cl)c3)c3ccccc3n2)cc1
InChIInChI=1S/C25H20ClFN2O2/c1-2-31-18-10-8-17(9-11-18)24-14-20(19-5-3-4-6-23(19)29-24)25(30)28-15-16-7-12-22(27)21(26)13-16/h3-14H,2,15H2,1H3,(H,28,30)
InChIKeyBMCGGRCRLFMPME-UHFFFAOYSA-N
XLogP6.02
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.90
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide (CID 46099134) is N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide is CCOc1ccc(-c2cc(C(=O)NCc3ccc(F)c(Cl)c3)c3ccccc3n2)cc1.
What is the InChIKey of N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide?
The InChIKey is BMCGGRCRLFMPME-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClFN2O2/c1-2-31-18-10-8-17(9-11-18)24-14-20(19-5-3-4-6-23(19)29-24)25(30)28-15-16-7-12-22(27)21(26)13-16/h3-14H,2,15H2,1H3,(H,28,30).
What are the key properties of N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide?
N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide has a molecular weight of 434.90 g/mol, XLogP of 6.02, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chloro-4-fluorophenyl)methyl]-2-(4-ethoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 46099134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).