(3aR,4R,9bS)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

C27H20BrCl3F3NO2 — CID 40736705

About (3aR,4R,9bS)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline

(3aR,4R,9bS)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (PubChem CID 40736705) has the molecular formula C27H20BrCl3F3NO2 and a molecular weight of 633.72 g/mol. Its IUPAC name is (3aR,4R,9bS)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

Molecular Properties

• Compound Name: (3aR,4R,9bS)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• PubChem CID: 40736705
• Molecular Formula: C27H20BrCl3F3NO2
• Molecular Weight: 633.72 g/mol
• Exact Mass: 630.97
• IUPAC Name: (3aR,4R,9bS)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
• SMILES: COc1cc([C@@H]2Nc3c(Cl)ccc(C(F)(F)F)c3[C@H]3C=CC[C@H]32)cc(Br)c1OCc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H20BrCl3F3NO2/c1-36-22-10-14(9-19(28)26(22)37-12-13-5-6-15(29)11-21(13)31)24-17-4-2-3-16(17)23-18(27(32,33)34)7-8-20(30)25(23)35-24/h2-3,5-11,16-17,24,35H,4,12H2,1H3/t16-,17+,24-/m0/s1
• InChIKey: SMAXAURWBOZBCH-SRGWNRLKSA-N
• XLogP: 9.84
• TPSA: 30.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.72
LogP ≤ 5	9.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,9bS)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The IUPAC name of (3aR,4R,9bS)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline (CID 40736705) is (3aR,4R,9bS)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline.

What is the SMILES notation for (3aR,4R,9bS)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The canonical SMILES for (3aR,4R,9bS)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is COc1cc([C@@H]2Nc3c(Cl)ccc(C(F)(F)F)c3[C@H]3C=CC[C@H]32)cc(Br)c1OCc1ccc(Cl)cc1Cl.

What is the InChIKey of (3aR,4R,9bS)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

The InChIKey is SMAXAURWBOZBCH-SRGWNRLKSA-N. The full InChI is InChI=1S/C27H20BrCl3F3NO2/c1-36-22-10-14(9-19(28)26(22)37-12-13-5-6-15(29)11-21(13)31)24-17-4-2-3-16(17)23-18(27(32,33)34)7-8-20(30)25(23)35-24/h2-3,5-11,16-17,24,35H,4,12H2,1H3/t16-,17+,24-/m0/s1.

What are the key properties of (3aR,4R,9bS)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline?

(3aR,4R,9bS)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline has a molecular weight of 633.72 g/mol, XLogP of 9.84, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,9bS)-4-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]-5-methoxyphenyl]-6-chloro-9-(trifluoromethyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline is sourced from PubChem (CID 40736705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).