(3E)-3-[[4-(difluoromethoxy)phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

C21H14F2NO3- — CID 7858628

IUPAC(3E)-3-[[4-(difluoromethoxy)phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESO=C([O-])c1c2c(nc3ccccc13)/C(=C/c1ccc(OC(F)F)cc1)CC2
InChIInChI=1S/C21H15F2NO3/c22-21(23)27-14-8-5-12(6-9-14)11-13-7-10-16-18(20(25)26)15-3-1-2-4-17(15)24-19(13)16/h1-6,8-9,11,21H,7,10H2,(H,25,26)/p-1/b13-11+
InChIKeyGFNLWHHDQUKUGP-ACCUITESSA-M
MW366.34 g/mol
LogP3.69
Rot. Bonds4

About (3E)-3-[[4-(difluoromethoxy)phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate

(3E)-3-[[4-(difluoromethoxy)phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (PubChem CID 7858628) has the molecular formula C21H14F2NO3- and a molecular weight of 366.34 g/mol. Its IUPAC name is (3E)-3-[[4-(difluoromethoxy)phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.

Molecular Properties

Compound Name(3E)-3-[[4-(difluoromethoxy)phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
PubChem CID7858628
Molecular FormulaC21H14F2NO3-
Molecular Weight366.34 g/mol
Exact Mass366.09
IUPAC Name(3E)-3-[[4-(difluoromethoxy)phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
SMILESO=C([O-])c1c2c(nc3ccccc13)/C(=C/c1ccc(OC(F)F)cc1)CC2
InChIInChI=1S/C21H15F2NO3/c22-21(23)27-14-8-5-12(6-9-14)11-13-7-10-16-18(20(25)26)15-3-1-2-4-17(15)24-19(13)16/h1-6,8-9,11,21H,7,10H2,(H,25,26)/p-1/b13-11+
InChIKeyGFNLWHHDQUKUGP-ACCUITESSA-M
XLogP3.69
TPSA62.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.34
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(4E)-4-[(4-methoxycarbonylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 7946332
(4E)-4-[(4-methylsulfanylphenyl)methylidene]-2,3-dihydro-1H-acridine-9-carboxylate
CID 7946324
[(3Z)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinolin-9-yl]-(4-methylidenepiperidin-1-yl)methanone
CID 56575803
(3Z)-N-(1-hydroxypropan-2-yl)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxamide
CID 78856882
3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
CID 5009990
(3Z)-3-[(3,4-dichlorophenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylic acid
CID 75409701
(2-methoxy-2-oxoethyl) (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 16568709
cyanomethyl (3E)-3-[(4-methoxyphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 6529918
(2R,4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-acridine-9-carboxylate
CID 7062766
(4E)-4-benzylidene-2-methyl-2,3-dihydro-1H-benzo[b][1,6]naphthyridin-2-ium-10-carboxylate
CID 8864346
[(3Z)-3-benzylidene-1,2-dihydrocyclopenta[b]quinolin-9-yl]-(4-methylidenepiperidin-1-yl)methanone
CID 56575832
[(2R)-1-amino-1-oxopropan-2-yl] (3E)-3-[(4-methylphenyl)methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate
CID 7458995

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-(difluoromethoxy)phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The IUPAC name of (3E)-3-[[4-(difluoromethoxy)phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate (CID 7858628) is (3E)-3-[[4-(difluoromethoxy)phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate.
What is the SMILES notation for (3E)-3-[[4-(difluoromethoxy)phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The canonical SMILES for (3E)-3-[[4-(difluoromethoxy)phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is O=C([O-])c1c2c(nc3ccccc13)/C(=C/c1ccc(OC(F)F)cc1)CC2.
What is the InChIKey of (3E)-3-[[4-(difluoromethoxy)phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
The InChIKey is GFNLWHHDQUKUGP-ACCUITESSA-M. The full InChI is InChI=1S/C21H15F2NO3/c22-21(23)27-14-8-5-12(6-9-14)11-13-7-10-16-18(20(25)26)15-3-1-2-4-17(15)24-19(13)16/h1-6,8-9,11,21H,7,10H2,(H,25,26)/p-1/b13-11+.
What are the key properties of (3E)-3-[[4-(difluoromethoxy)phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate?
(3E)-3-[[4-(difluoromethoxy)phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate has a molecular weight of 366.34 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-3-[[4-(difluoromethoxy)phenyl]methylidene]-1,2-dihydrocyclopenta[b]quinoline-9-carboxylate is sourced from PubChem (CID 7858628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).