[1-(4-chlorophenyl)-2-(3,4-dihydro-2H-quinolin-1-yl)ethyl] N-(3-fluorophenyl)carbamate

C24H22ClFN2O2 — CID 118986859

IUPAC[1-(4-chlorophenyl)-2-(3,4-dihydro-2H-quinolin-1-yl)ethyl] N-(3-fluorophenyl)carbamate
SMILESO=C(Nc1cccc(F)c1)OC(CN1CCCc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClFN2O2/c25-19-12-10-18(11-13-19)23(30-24(29)27-21-8-3-7-20(26)15-21)16-28-14-4-6-17-5-1-2-9-22(17)28/h1-3,5,7-13,15,23H,4,6,14,16H2,(H,27,29)
InChIKeyHSGPNKNCRRWLNJ-UHFFFAOYSA-N
MW424.90 g/mol
LogP6.22
Rot. Bonds5

About [1-(4-chlorophenyl)-2-(3,4-dihydro-2H-quinolin-1-yl)ethyl] N-(3-fluorophenyl)carbamate

[1-(4-chlorophenyl)-2-(3,4-dihydro-2H-quinolin-1-yl)ethyl] N-(3-fluorophenyl)carbamate (PubChem CID 118986859) has the molecular formula C24H22ClFN2O2 and a molecular weight of 424.90 g/mol. Its IUPAC name is [1-(4-chlorophenyl)-2-(3,4-dihydro-2H-quinolin-1-yl)ethyl] N-(3-fluorophenyl)carbamate.

Molecular Properties

Compound Name[1-(4-chlorophenyl)-2-(3,4-dihydro-2H-quinolin-1-yl)ethyl] N-(3-fluorophenyl)carbamate
PubChem CID118986859
Molecular FormulaC24H22ClFN2O2
Molecular Weight424.90 g/mol
Exact Mass424.14
IUPAC Name[1-(4-chlorophenyl)-2-(3,4-dihydro-2H-quinolin-1-yl)ethyl] N-(3-fluorophenyl)carbamate
SMILESO=C(Nc1cccc(F)c1)OC(CN1CCCc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C24H22ClFN2O2/c25-19-12-10-18(11-13-19)23(30-24(29)27-21-8-3-7-20(26)15-21)16-28-14-4-6-17-5-1-2-9-22(17)28/h1-3,5,7-13,15,23H,4,6,14,16H2,(H,27,29)
InChIKeyHSGPNKNCRRWLNJ-UHFFFAOYSA-N
XLogP6.22
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.90
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1-(4-chlorophenyl)-2-(3,4-dihydro-2H-quinolin-1-yl)ethyl] N-(3-fluorophenyl)carbamate?
The IUPAC name of [1-(4-chlorophenyl)-2-(3,4-dihydro-2H-quinolin-1-yl)ethyl] N-(3-fluorophenyl)carbamate (CID 118986859) is [1-(4-chlorophenyl)-2-(3,4-dihydro-2H-quinolin-1-yl)ethyl] N-(3-fluorophenyl)carbamate.
What is the SMILES notation for [1-(4-chlorophenyl)-2-(3,4-dihydro-2H-quinolin-1-yl)ethyl] N-(3-fluorophenyl)carbamate?
The canonical SMILES for [1-(4-chlorophenyl)-2-(3,4-dihydro-2H-quinolin-1-yl)ethyl] N-(3-fluorophenyl)carbamate is O=C(Nc1cccc(F)c1)OC(CN1CCCc2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of [1-(4-chlorophenyl)-2-(3,4-dihydro-2H-quinolin-1-yl)ethyl] N-(3-fluorophenyl)carbamate?
The InChIKey is HSGPNKNCRRWLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN2O2/c25-19-12-10-18(11-13-19)23(30-24(29)27-21-8-3-7-20(26)15-21)16-28-14-4-6-17-5-1-2-9-22(17)28/h1-3,5,7-13,15,23H,4,6,14,16H2,(H,27,29).
What are the key properties of [1-(4-chlorophenyl)-2-(3,4-dihydro-2H-quinolin-1-yl)ethyl] N-(3-fluorophenyl)carbamate?
[1-(4-chlorophenyl)-2-(3,4-dihydro-2H-quinolin-1-yl)ethyl] N-(3-fluorophenyl)carbamate has a molecular weight of 424.90 g/mol, XLogP of 6.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-chlorophenyl)-2-(3,4-dihydro-2H-quinolin-1-yl)ethyl] N-(3-fluorophenyl)carbamate is sourced from PubChem (CID 118986859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).