naphthalen-1-ylmethyl 2-(4-fluorophenyl)quinoline-4-carboxylate

C27H18FNO2 — CID 3964201

IUPACnaphthalen-1-ylmethyl 2-(4-fluorophenyl)quinoline-4-carboxylate
SMILESO=C(OCc1cccc2ccccc12)c1cc(-c2ccc(F)cc2)nc2ccccc12
InChIInChI=1S/C27H18FNO2/c28-21-14-12-19(13-15-21)26-16-24(23-10-3-4-11-25(23)29-26)27(30)31-17-20-8-5-7-18-6-1-2-9-22(18)20/h1-16H,17H2
InChIKeyBTPHXZIRZFLKAP-UHFFFAOYSA-N
MW407.44 g/mol
LogP6.55
Rot. Bonds4

About naphthalen-1-ylmethyl 2-(4-fluorophenyl)quinoline-4-carboxylate

naphthalen-1-ylmethyl 2-(4-fluorophenyl)quinoline-4-carboxylate (PubChem CID 3964201) has the molecular formula C27H18FNO2 and a molecular weight of 407.44 g/mol. Its IUPAC name is naphthalen-1-ylmethyl 2-(4-fluorophenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Namenaphthalen-1-ylmethyl 2-(4-fluorophenyl)quinoline-4-carboxylate
PubChem CID3964201
Molecular FormulaC27H18FNO2
Molecular Weight407.44 g/mol
Exact Mass407.13
IUPAC Namenaphthalen-1-ylmethyl 2-(4-fluorophenyl)quinoline-4-carboxylate
SMILESO=C(OCc1cccc2ccccc12)c1cc(-c2ccc(F)cc2)nc2ccccc12
InChIInChI=1S/C27H18FNO2/c28-21-14-12-19(13-15-21)26-16-24(23-10-3-4-11-25(23)29-26)27(30)31-17-20-8-5-7-18-6-1-2-9-22(18)20/h1-16H,17H2
InChIKeyBTPHXZIRZFLKAP-UHFFFAOYSA-N
XLogP6.55
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.44
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-fluorophenyl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 23940568
naphthalen-1-ylmethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 3939151
(2-fluorophenyl)methyl 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 7701146
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 5037527
naphthalen-1-ylmethyl 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylate
CID 3310095
(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 16527478
[2-(4-ethylphenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 3353845
[2-(azepan-1-yl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780547
[2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780546
[2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 7780545
2-oxopropyl 2-(4-phenylphenyl)quinoline-4-carboxylate
CID 3948184
(2-methoxy-5-methylphenyl)methyl 2-phenylquinoline-4-carboxylate
CID 7603582

Frequently Asked Questions

What is the IUPAC name of naphthalen-1-ylmethyl 2-(4-fluorophenyl)quinoline-4-carboxylate?
The IUPAC name of naphthalen-1-ylmethyl 2-(4-fluorophenyl)quinoline-4-carboxylate (CID 3964201) is naphthalen-1-ylmethyl 2-(4-fluorophenyl)quinoline-4-carboxylate.
What is the SMILES notation for naphthalen-1-ylmethyl 2-(4-fluorophenyl)quinoline-4-carboxylate?
The canonical SMILES for naphthalen-1-ylmethyl 2-(4-fluorophenyl)quinoline-4-carboxylate is O=C(OCc1cccc2ccccc12)c1cc(-c2ccc(F)cc2)nc2ccccc12.
What is the InChIKey of naphthalen-1-ylmethyl 2-(4-fluorophenyl)quinoline-4-carboxylate?
The InChIKey is BTPHXZIRZFLKAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18FNO2/c28-21-14-12-19(13-15-21)26-16-24(23-10-3-4-11-25(23)29-26)27(30)31-17-20-8-5-7-18-6-1-2-9-22(18)20/h1-16H,17H2.
What are the key properties of naphthalen-1-ylmethyl 2-(4-fluorophenyl)quinoline-4-carboxylate?
naphthalen-1-ylmethyl 2-(4-fluorophenyl)quinoline-4-carboxylate has a molecular weight of 407.44 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for naphthalen-1-ylmethyl 2-(4-fluorophenyl)quinoline-4-carboxylate is sourced from PubChem (CID 3964201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).