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

C27H19Cl2NO2 — CID 5253320

IUPAC(2,4-dichlorophenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1Cl)c1c2c(nc3ccccc13)C(=Cc1ccccc1)CC2
InChIInChI=1S/C27H19Cl2NO2/c28-20-12-10-19(23(29)15-20)16-32-27(31)25-21-8-4-5-9-24(21)30-26-18(11-13-22(25)26)14-17-6-2-1-3-7-17/h1-10,12,14-15H,11,13,16H2
InChIKeyXRLQMBPVLCBHPP-UHFFFAOYSA-N
MW460.36 g/mol
LogP7.39
Rot. Bonds4

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

(2,4-dichlorophenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 5253320) has the molecular formula C27H19Cl2NO2 and a molecular weight of 460.36 g/mol. Its IUPAC name is (2,4-dichlorophenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name(2,4-dichlorophenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID5253320
Molecular FormulaC27H19Cl2NO2
Molecular Weight460.36 g/mol
Exact Mass459.08
IUPAC Name(2,4-dichlorophenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESO=C(OCc1ccc(Cl)cc1Cl)c1c2c(nc3ccccc13)C(=Cc1ccccc1)CC2
InChIInChI=1S/C27H19Cl2NO2/c28-20-12-10-19(23(29)15-20)16-32-27(31)25-21-8-4-5-9-24(21)30-26-18(11-13-22(25)26)14-17-6-2-1-3-7-17/h1-10,12,14-15H,11,13,16H2
InChIKeyXRLQMBPVLCBHPP-UHFFFAOYSA-N
XLogP7.39
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.36
LogP ≤ 57.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[2-(2,5-dichloroanilino)-2-oxoethyl] (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 135691048
(4-fluorophenyl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 7855219
(5-acetyl-2-methoxyphenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 5014533
(5-methyl-1,2-oxazol-3-yl)methyl (3E)-3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 7604972
[2-(carbamoylamino)-2-oxoethyl] (3E)-3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6213343
[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-morpholin-4-yl-2-oxoethyl) 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4307170
[2-(2,5-dimethylphenyl)-2-oxoethyl] 3-[(4-chlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 3888132
(2-chloro-4-fluorophenyl)methyl (4E)-4-(furan-2-ylmethylidene)-2,3-dihydro-1H-acridine-9-carboxylate
CID 6217191
(2-methoxy-2-oxoethyl) (3E)-3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 135686790
(7-methyl-2-oxochromen-4-yl)methyl 3-[(4-hydroxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 4532192

Frequently Asked Questions

What is the IUPAC name of (2,4-dichlorophenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of (2,4-dichlorophenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 5253320) is (2,4-dichlorophenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for (2,4-dichlorophenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for (2,4-dichlorophenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is O=C(OCc1ccc(Cl)cc1Cl)c1c2c(nc3ccccc13)C(=Cc1ccccc1)CC2.
What is the InChIKey of (2,4-dichlorophenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is XRLQMBPVLCBHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H19Cl2NO2/c28-20-12-10-19(23(29)15-20)16-32-27(31)25-21-8-4-5-9-24(21)30-26-18(11-13-22(25)26)14-17-6-2-1-3-7-17/h1-10,12,14-15H,11,13,16H2.
What are the key properties of (2,4-dichlorophenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
(2,4-dichlorophenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 460.36 g/mol, XLogP of 7.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dichlorophenyl)methyl 3-benzylidene-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 5253320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).