2-oxopropyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C23H18ClNO3 — CID 8661945

IUPAC2-oxopropyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1Cl)CC2
InChIInChI=1S/C23H18ClNO3/c1-14(26)13-28-23(27)21-17-7-3-5-9-20(17)25-22-16(10-11-18(21)22)12-15-6-2-4-8-19(15)24/h2-9,12H,10-11,13H2,1H3/b16-12+
InChIKeyFCOMTRSIIYLGOS-FOWTUZBSSA-N
MW391.85 g/mol
LogP5.12
Rot. Bonds4

About 2-oxopropyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

2-oxopropyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 8661945) has the molecular formula C23H18ClNO3 and a molecular weight of 391.85 g/mol. Its IUPAC name is 2-oxopropyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name2-oxopropyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID8661945
Molecular FormulaC23H18ClNO3
Molecular Weight391.85 g/mol
Exact Mass391.10
IUPAC Name2-oxopropyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1Cl)CC2
InChIInChI=1S/C23H18ClNO3/c1-14(26)13-28-23(27)21-17-7-3-5-9-20(17)25-22-16(10-11-18(21)22)12-15-6-2-4-8-19(15)24/h2-9,12H,10-11,13H2,1H3/b16-12+
InChIKeyFCOMTRSIIYLGOS-FOWTUZBSSA-N
XLogP5.12
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.85
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

cyanomethyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 8661944
[2-(methylamino)-2-oxoethyl] (4E)-4-[(2-chlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 8661946
3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
CID 3665760
3-[(2-chlorophenyl)methylidene]-N-(cyanomethyl)-N-methyl-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 72684102
(3Z)-3-[(2-chlorophenyl)methylidene]-N-[2-(2-methoxyethylamino)-2-oxoethyl]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 93233617
[2-(ethylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6213342
[2-(azepan-1-yl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4679943
[2-(4-fluorophenyl)-2-oxoethyl] 3-[(2-chloro-6-fluorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4683209
(2-methoxy-2-oxoethyl) (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 135686790
[2-(carbamoylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6213343
cyanomethyl 4-[(2,3-dichlorophenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 4008249
(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 2-oxopropyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of 2-oxopropyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 8661945) is 2-oxopropyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for 2-oxopropyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for 2-oxopropyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is CC(=O)COC(=O)c1c2c(nc3ccccc13)/C(=C/c1ccccc1Cl)CC2.
What is the InChIKey of 2-oxopropyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is FCOMTRSIIYLGOS-FOWTUZBSSA-N. The full InChI is InChI=1S/C23H18ClNO3/c1-14(26)13-28-23(27)21-17-7-3-5-9-20(17)25-22-16(10-11-18(21)22)12-15-6-2-4-8-19(15)24/h2-9,12H,10-11,13H2,1H3/b16-12+.
What are the key properties of 2-oxopropyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
2-oxopropyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 391.85 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxopropyl (3E)-3-[(2-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 8661945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).