4-(6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid

C19H15F2NO2 — CID 2947139

IUPAC4-(6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
SMILESO=C(O)c1ccc(C2Nc3c(F)cc(F)cc3C3C=CCC32)cc1
InChIInChI=1S/C19H15F2NO2/c20-12-8-15-13-2-1-3-14(13)17(22-18(15)16(21)9-12)10-4-6-11(7-5-10)19(23)24/h1-2,4-9,13-14,17,22H,3H2,(H,23,24)
InChIKeyDQSILZGBKAYAAI-UHFFFAOYSA-N
MW327.33 g/mol
LogP4.49
Rot. Bonds2

About 4-(6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid

4-(6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid (PubChem CID 2947139) has the molecular formula C19H15F2NO2 and a molecular weight of 327.33 g/mol. Its IUPAC name is 4-(6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
PubChem CID2947139
Molecular FormulaC19H15F2NO2
Molecular Weight327.33 g/mol
Exact Mass327.11
IUPAC Name4-(6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
SMILESO=C(O)c1ccc(C2Nc3c(F)cc(F)cc3C3C=CCC32)cc1
InChIInChI=1S/C19H15F2NO2/c20-12-8-15-13-2-1-3-14(13)17(22-18(15)16(21)9-12)10-4-6-11(7-5-10)19(23)24/h1-2,4-9,13-14,17,22H,3H2,(H,23,24)
InChIKeyDQSILZGBKAYAAI-UHFFFAOYSA-N
XLogP4.49
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_alk_ene(51)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 4-(6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid with MolForge

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Related Compounds

4-propyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2839743
6,9,9-Trimethyl-5,6,7,8,8a,9,10,10a-octahydro-4-acridinecarboxylic acid
CID 2866814
4-Isopropyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-carboxylic acid
CID 2874547
4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 2854060
4-(2-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylic acid
CID 2878130
4-(8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
CID 2972836
Cambridge id 5654435
CID 3112670
Benzoic acid, 4-(2-oxo-2-((1-(2-(1-piperidinyl)phenyl)butyl)amino)ethyl)-
CID 3021471
1,2,3,4-Tetrahydroquinoline-8-carboxylic acid
CID 2785589
CID 4624700
CID 4624700
ethyl (3aS,4R,9bR)-4-(4-fluorophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-6-carboxylate
CID 6541800
methyl 4-[(3aS,4R,9bR)-6-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl]benzoate
CID 7349583

Frequently Asked Questions

What is the IUPAC name of 4-(6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid?
The IUPAC name of 4-(6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid (CID 2947139) is 4-(6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid.
What is the SMILES notation for 4-(6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid?
The canonical SMILES for 4-(6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid is O=C(O)c1ccc(C2Nc3c(F)cc(F)cc3C3C=CCC32)cc1.
What is the InChIKey of 4-(6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid?
The InChIKey is DQSILZGBKAYAAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2NO2/c20-12-8-15-13-2-1-3-14(13)17(22-18(15)16(21)9-12)10-4-6-11(7-5-10)19(23)24/h1-2,4-9,13-14,17,22H,3H2,(H,23,24).
What are the key properties of 4-(6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid?
4-(6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid has a molecular weight of 327.33 g/mol, XLogP of 4.49, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6,8-difluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid is sourced from PubChem (CID 2947139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).