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

C19H16FNO2 — CID 2972836

IUPAC4-(8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
SMILESO=C(O)c1ccc(C2Nc3ccc(F)cc3C3C=CCC32)cc1
InChIInChI=1S/C19H16FNO2/c20-13-8-9-17-16(10-13)14-2-1-3-15(14)18(21-17)11-4-6-12(7-5-11)19(22)23/h1-2,4-10,14-15,18,21H,3H2,(H,22,23)
InChIKeyQZGKQUSGJHPTPW-UHFFFAOYSA-N
MW309.34 g/mol
LogP4.35
Rot. Bonds2

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

4-(8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid (PubChem CID 2972836) has the molecular formula C19H16FNO2 and a molecular weight of 309.34 g/mol. Its IUPAC name is 4-(8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
PubChem CID2972836
Molecular FormulaC19H16FNO2
Molecular Weight309.34 g/mol
Exact Mass309.12
IUPAC Name4-(8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid
SMILESO=C(O)c1ccc(C2Nc3ccc(F)cc3C3C=CCC32)cc1
InChIInChI=1S/C19H16FNO2/c20-13-8-9-17-16(10-13)14-2-1-3-15(14)18(21-17)11-4-6-12(7-5-11)19(22)23/h1-2,4-10,14-15,18,21H,3H2,(H,22,23)
InChIKeyQZGKQUSGJHPTPW-UHFFFAOYSA-N
XLogP4.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.34
LogP ≤ 54.35
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'}

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Frequently Asked Questions

What is the IUPAC name of 4-(8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid?
The IUPAC name of 4-(8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid (CID 2972836) is 4-(8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid.
What is the SMILES notation for 4-(8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid?
The canonical SMILES for 4-(8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid is O=C(O)c1ccc(C2Nc3ccc(F)cc3C3C=CCC32)cc1.
What is the InChIKey of 4-(8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid?
The InChIKey is QZGKQUSGJHPTPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FNO2/c20-13-8-9-17-16(10-13)14-2-1-3-15(14)18(21-17)11-4-6-12(7-5-11)19(22)23/h1-2,4-10,14-15,18,21H,3H2,(H,22,23).
What are the key properties of 4-(8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid?
4-(8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid has a molecular weight of 309.34 g/mol, XLogP of 4.35, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)benzoic acid is sourced from PubChem (CID 2972836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).