N-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide

C30H22ClFN2O2 — CID 20932537

IUPACN-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)c3cccc(-c4ccc(F)cc4)c3n2)cc1
InChIInChI=1S/C30H22ClFN2O2/c1-36-24-15-9-21(10-16-24)28-17-27(30(35)33-18-19-5-11-22(31)12-6-19)26-4-2-3-25(29(26)34-28)20-7-13-23(32)14-8-20/h2-17H,18H2,1H3,(H,33,35)
InChIKeyRLKYAQGYIQIVAC-UHFFFAOYSA-N
MW496.97 g/mol
LogP7.30
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide

N-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide (PubChem CID 20932537) has the molecular formula C30H22ClFN2O2 and a molecular weight of 496.97 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide
PubChem CID20932537
Molecular FormulaC30H22ClFN2O2
Molecular Weight496.97 g/mol
Exact Mass496.14
IUPAC NameN-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide
SMILESCOc1ccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)c3cccc(-c4ccc(F)cc4)c3n2)cc1
InChIInChI=1S/C30H22ClFN2O2/c1-36-24-15-9-21(10-16-24)28-17-27(30(35)33-18-19-5-11-22(31)12-6-19)26-4-2-3-25(29(26)34-28)20-7-13-23(32)14-8-20/h2-17H,18H2,1H3,(H,33,35)
InChIKeyRLKYAQGYIQIVAC-UHFFFAOYSA-N
XLogP7.30
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.97
LogP ≤ 57.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide (CID 20932537) is N-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide is COc1ccc(-c2cc(C(=O)NCc3ccc(Cl)cc3)c3cccc(-c4ccc(F)cc4)c3n2)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide?
The InChIKey is RLKYAQGYIQIVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22ClFN2O2/c1-36-24-15-9-21(10-16-24)28-17-27(30(35)33-18-19-5-11-22(31)12-6-19)26-4-2-3-25(29(26)34-28)20-7-13-23(32)14-8-20/h2-17H,18H2,1H3,(H,33,35).
What are the key properties of N-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide?
N-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide has a molecular weight of 496.97 g/mol, XLogP of 7.30, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-8-(4-fluorophenyl)-2-(4-methoxyphenyl)quinoline-4-carboxamide is sourced from PubChem (CID 20932537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).