(4-fluorophenyl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C27H20FNO2 — CID 7855219

IUPAC(4-fluorophenyl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESO=C(OCc1ccc(F)cc1)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CC2
InChIInChI=1S/C27H20FNO2/c28-21-13-10-19(11-14-21)17-31-27(30)25-22-8-4-5-9-24(22)29-26-20(12-15-23(25)26)16-18-6-2-1-3-7-18/h1-11,13-14,16H,12,15,17H2/b20-16+
InChIKeyFRVHLHLNWUGPRF-CAPFRKAQSA-N
MW409.46 g/mol
LogP6.22
Rot. Bonds4

About (4-fluorophenyl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

(4-fluorophenyl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 7855219) has the molecular formula C27H20FNO2 and a molecular weight of 409.46 g/mol. Its IUPAC name is (4-fluorophenyl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name(4-fluorophenyl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID7855219
Molecular FormulaC27H20FNO2
Molecular Weight409.46 g/mol
Exact Mass409.15
IUPAC Name(4-fluorophenyl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESO=C(OCc1ccc(F)cc1)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CC2
InChIInChI=1S/C27H20FNO2/c28-21-13-10-19(11-14-21)17-31-27(30)25-22-8-4-5-9-24(22)29-26-20(12-15-23(25)26)16-18-6-2-1-3-7-18/h1-11,13-14,16H,12,15,17H2/b20-16+
InChIKeyFRVHLHLNWUGPRF-CAPFRKAQSA-N
XLogP6.22
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.46
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(4-nitrophenyl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3994071
(2,4-dichlorophenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5253320
(5-methyl-1,2-oxazol-3-yl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 7604972
[2-(carbamoylamino)-2-oxoethyl] 4-[(4-fluorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4554981
(2-methoxy-2-oxoethyl) (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 135686790
(5-acetyl-2-methoxyphenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5014533
(3-nitrophenyl)methyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6531054
(3,5-dimethyl-1,2-oxazol-4-yl)methyl (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 135609528
(4-nitrophenyl)methyl 4-[(4-methoxyphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 3504635
(4-cyanophenyl)methyl 4-[(4-tert-butylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4311009
[2-(N-methylanilino)-2-oxoethyl] 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5167401
(2-methoxy-2-oxoethyl) (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 16568709

Frequently Asked Questions

What is the IUPAC name of (4-fluorophenyl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of (4-fluorophenyl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 7855219) is (4-fluorophenyl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for (4-fluorophenyl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for (4-fluorophenyl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is O=C(OCc1ccc(F)cc1)c1c2c(nc3ccccc13)/C(=C/c1ccccc1)CC2.
What is the InChIKey of (4-fluorophenyl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is FRVHLHLNWUGPRF-CAPFRKAQSA-N. The full InChI is InChI=1S/C27H20FNO2/c28-21-13-10-19(11-14-21)17-31-27(30)25-22-8-4-5-9-24(22)29-26-20(12-15-23(25)26)16-18-6-2-1-3-7-18/h1-11,13-14,16H,12,15,17H2/b20-16+.
What are the key properties of (4-fluorophenyl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
(4-fluorophenyl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 409.46 g/mol, XLogP of 6.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluorophenyl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 7855219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).