4-(4-chloro-3-nitrophenyl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C24H19ClN2O3 — CID 17240134

IUPAC4-(4-chloro-3-nitrophenyl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1cc(C2Nc3ccc(Oc4ccccc4)cc3C3C=CCC32)ccc1Cl
InChIInChI=1S/C24H19ClN2O3/c25-21-11-9-15(13-23(21)27(28)29)24-19-8-4-7-18(19)20-14-17(10-12-22(20)26-24)30-16-5-2-1-3-6-16/h1-7,9-14,18-19,24,26H,8H2
InChIKeyGAPSBDUVJXYNON-UHFFFAOYSA-N
MW418.88 g/mol
LogP6.87
Rot. Bonds4

About 4-(4-chloro-3-nitrophenyl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

4-(4-chloro-3-nitrophenyl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 17240134) has the molecular formula C24H19ClN2O3 and a molecular weight of 418.88 g/mol. Its IUPAC name is 4-(4-chloro-3-nitrophenyl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

Compound Name4-(4-chloro-3-nitrophenyl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
PubChem CID17240134
Molecular FormulaC24H19ClN2O3
Molecular Weight418.88 g/mol
Exact Mass418.11
IUPAC Name4-(4-chloro-3-nitrophenyl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
SMILESO=[N+]([O-])c1cc(C2Nc3ccc(Oc4ccccc4)cc3C3C=CCC32)ccc1Cl
InChIInChI=1S/C24H19ClN2O3/c25-21-11-9-15(13-23(21)27(28)29)24-19-8-4-7-18(19)20-14-17(10-12-22(20)26-24)30-16-5-2-1-3-6-16/h1-7,9-14,18-19,24,26H,8H2
InChIKeyGAPSBDUVJXYNON-UHFFFAOYSA-N
XLogP6.87
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.88
LogP ≤ 56.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240125
(3aR,4R,9bR)-4-(4-chloro-3-nitrophenyl)-8-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 29123398
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-8-methyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124677753
(3aR,4R,9bR)-4-(4-chloro-3-nitrophenyl)-8-fluoro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 124833639
4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline-8-sulfonamide
CID 17240137
(3aR,4S,9bR)-4-(4-chloro-3-nitrophenyl)-8-ethyl-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 126156638
4-(8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinolin-4-yl)phenol
CID 17236421
(3aS,4R,9bS)-4-(4-chloro-3-nitrophenyl)-6-nitro-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 40656441
6-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240124
(3aS,4R,9bS)-6-chloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26100240
8-(azepan-1-ylsulfonyl)-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 17240160
(3aS,4R,9bS)-6,7-dichloro-4-(4-chloro-3-nitrophenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
CID 26100400

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-nitrophenyl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The IUPAC name of 4-(4-chloro-3-nitrophenyl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 17240134) is 4-(4-chloro-3-nitrophenyl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.
What is the SMILES notation for 4-(4-chloro-3-nitrophenyl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The canonical SMILES for 4-(4-chloro-3-nitrophenyl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is O=[N+]([O-])c1cc(C2Nc3ccc(Oc4ccccc4)cc3C3C=CCC32)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-nitrophenyl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
The InChIKey is GAPSBDUVJXYNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O3/c25-21-11-9-15(13-23(21)27(28)29)24-19-8-4-7-18(19)20-14-17(10-12-22(20)26-24)30-16-5-2-1-3-6-16/h1-7,9-14,18-19,24,26H,8H2.
What are the key properties of 4-(4-chloro-3-nitrophenyl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?
4-(4-chloro-3-nitrophenyl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 418.88 g/mol, XLogP of 6.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-nitrophenyl)-8-phenoxy-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 17240134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).