[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C30H24ClNO3 — CID 3888132

IUPAC[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2c3c(nc4ccccc24)C(=Cc2ccc(Cl)cc2)CC3)c1
InChIInChI=1S/C30H24ClNO3/c1-18-7-8-19(2)25(15-18)27(33)17-35-30(34)28-23-5-3-4-6-26(23)32-29-21(11-14-24(28)29)16-20-9-12-22(31)13-10-20/h3-10,12-13,15-16H,11,14,17H2,1-2H3
InChIKeyPNQVVBHQXZDDRA-UHFFFAOYSA-N
MW481.98 g/mol
LogP7.03
Rot. Bonds5

About [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 3888132) has the molecular formula C30H24ClNO3 and a molecular weight of 481.98 g/mol. Its IUPAC name is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID3888132
Molecular FormulaC30H24ClNO3
Molecular Weight481.98 g/mol
Exact Mass481.14
IUPAC Name[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESCc1ccc(C)c(C(=O)COC(=O)c2c3c(nc4ccccc24)C(=Cc2ccc(Cl)cc2)CC3)c1
InChIInChI=1S/C30H24ClNO3/c1-18-7-8-19(2)25(15-18)27(33)17-35-30(34)28-23-5-3-4-6-26(23)32-29-21(11-14-24(28)29)16-20-9-12-22(31)13-10-20/h3-10,12-13,15-16H,11,14,17H2,1-2H3
InChIKeyPNQVVBHQXZDDRA-UHFFFAOYSA-N
XLogP7.03
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.98
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate with MolForge

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Related Compounds

[2-(1H-indol-3-yl)-2-oxoethyl] 3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4206386
[2-(2,5-dimethylphenyl)-2-oxoethyl] 4-(thiophen-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 3584103
[2-(ethylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6213342
[2-(carbamoylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6213343
[2-(azepan-1-yl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4679943
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (3Z)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 98418066
(2-morpholin-4-yl-2-oxoethyl) 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4307170
[2-(2-cyanoethylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 16508104
[2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3943752
(2-morpholin-4-yl-2-oxoethyl) (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6515861
(2-methoxy-2-oxoethyl) (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 135686790
(2,4-dichlorophenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5253320

Frequently Asked Questions

What is the IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 3888132) is [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is Cc1ccc(C)c(C(=O)COC(=O)c2c3c(nc4ccccc24)C(=Cc2ccc(Cl)cc2)CC3)c1.
What is the InChIKey of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is PNQVVBHQXZDDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24ClNO3/c1-18-7-8-19(2)25(15-18)27(33)17-35-30(34)28-23-5-3-4-6-26(23)32-29-21(11-14-24(28)29)16-20-9-12-22(31)13-10-20/h3-10,12-13,15-16H,11,14,17H2,1-2H3.
What are the key properties of [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 481.98 g/mol, XLogP of 7.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 3888132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).