(2-chloro-6-fluorophenyl)methyl 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C25H17ClFNO3 — CID 4022315

IUPAC(2-chloro-6-fluorophenyl)methyl 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESO=C(OCc1c(F)cccc1Cl)c1c2c(nc3ccccc13)C(=Cc1ccco1)CC2
InChIInChI=1S/C25H17ClFNO3/c26-20-7-3-8-21(27)19(20)14-31-25(29)23-17-6-1-2-9-22(17)28-24-15(10-11-18(23)24)13-16-5-4-12-30-16/h1-9,12-13H,10-11,14H2
InChIKeyCGBKJGWYJIGHLM-UHFFFAOYSA-N
MW433.87 g/mol
LogP6.46
Rot. Bonds4

About (2-chloro-6-fluorophenyl)methyl 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

(2-chloro-6-fluorophenyl)methyl 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 4022315) has the molecular formula C25H17ClFNO3 and a molecular weight of 433.87 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)methyl 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)methyl 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID4022315
Molecular FormulaC25H17ClFNO3
Molecular Weight433.87 g/mol
Exact Mass433.09
IUPAC Name(2-chloro-6-fluorophenyl)methyl 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESO=C(OCc1c(F)cccc1Cl)c1c2c(nc3ccccc13)C(=Cc1ccco1)CC2
InChIInChI=1S/C25H17ClFNO3/c26-20-7-3-8-21(27)19(20)14-31-25(29)23-17-6-1-2-9-22(17)28-24-15(10-11-18(23)24)13-16-5-4-12-30-16/h1-9,12-13H,10-11,14H2
InChIKeyCGBKJGWYJIGHLM-UHFFFAOYSA-N
XLogP6.46
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.87
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-chloro-6-fluorophenyl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3373287
(2-chloro-6-fluorophenyl)methyl 3-(thiophen-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3670685
(2-chloro-4-fluorophenyl)methyl (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 6217191
(2-ethoxy-2-oxoethyl) (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 27015346
(4-tert-butyl-2,6-dimethylphenyl)methyl 4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3326222
[2-(N-methylanilino)-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3459109
[2-(2,4-difluoroanilino)-2-oxoethyl] 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4022539
[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 8575528
(4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 55405298
(6-methyl-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 46804904
[2-[[2-(methylamino)-2-oxoethyl]amino]-2-oxoethyl] (3E)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 8575531
[2-(2-acetylanilino)-2-oxoethyl] (3Z)-3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 98560336

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of (2-chloro-6-fluorophenyl)methyl 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 4022315) is (2-chloro-6-fluorophenyl)methyl 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for (2-chloro-6-fluorophenyl)methyl 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for (2-chloro-6-fluorophenyl)methyl 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is O=C(OCc1c(F)cccc1Cl)c1c2c(nc3ccccc13)C(=Cc1ccco1)CC2.
What is the InChIKey of (2-chloro-6-fluorophenyl)methyl 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is CGBKJGWYJIGHLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClFNO3/c26-20-7-3-8-21(27)19(20)14-31-25(29)23-17-6-1-2-9-22(17)28-24-15(10-11-18(23)24)13-16-5-4-12-30-16/h1-9,12-13H,10-11,14H2.
What are the key properties of (2-chloro-6-fluorophenyl)methyl 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
(2-chloro-6-fluorophenyl)methyl 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 433.87 g/mol, XLogP of 6.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)methyl 3-(furan-2-ylmethylidene)-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 4022315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).