(9bR)-6-cyclohexyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine

C23H24Cl3NO — CID 142203290

IUPAC(9bR)-6-cyclohexyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
SMILESClc1cc(Cl)c(-c2cc(C3CCCCC3)c3c(c2)[C@@H]2CNCCC2O3)c(Cl)c1
InChIInChI=1S/C23H24Cl3NO/c24-15-10-19(25)22(20(26)11-15)14-8-16(13-4-2-1-3-5-13)23-17(9-14)18-12-27-7-6-21(18)28-23/h8-11,13,18,21,27H,1-7,12H2/t18-,21?/m0/s1
InChIKeyMCIPXPWYRIQOLW-YMXDCFFPSA-N
MW436.81 g/mol
LogP7.20
Rot. Bonds2

About (9bR)-6-cyclohexyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine

(9bR)-6-cyclohexyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine (PubChem CID 142203290) has the molecular formula C23H24Cl3NO and a molecular weight of 436.81 g/mol. Its IUPAC name is (9bR)-6-cyclohexyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name(9bR)-6-cyclohexyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
PubChem CID142203290
Molecular FormulaC23H24Cl3NO
Molecular Weight436.81 g/mol
Exact Mass435.09
IUPAC Name(9bR)-6-cyclohexyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
SMILESClc1cc(Cl)c(-c2cc(C3CCCCC3)c3c(c2)[C@@H]2CNCCC2O3)c(Cl)c1
InChIInChI=1S/C23H24Cl3NO/c24-15-10-19(25)22(20(26)11-15)14-8-16(13-4-2-1-3-5-13)23-17(9-14)18-12-27-7-6-21(18)28-23/h8-11,13,18,21,27H,1-7,12H2/t18-,21?/m0/s1
InChIKeyMCIPXPWYRIQOLW-YMXDCFFPSA-N
XLogP7.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.81
LogP ≤ 57.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (9bR)-6-cyclohexyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine with MolForge

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Related Compounds

(4aS)-6-cyclohexyl-8-(2,4-dichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 142203317
(4aS,9bR)-6-cyclohexyl-8-(2,4-dichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 20741534
6-pyrrolidin-1-yl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 23508088
(4aS,9bR)-6-benzyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 20741496
(4aS,9bR)-6-butoxy-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 20741499
(9bR)-8-(4-chloro-2,6-difluorophenyl)-6-cyclohexylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 163884712
8-(4-chloro-2,6-difluorophenyl)-N-cyclohexyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridin-6-amine
CID 10295549
6-cyclohexyloxy-8-(2,4-dichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 10136777
N-cyclohexyl-8-(2,4-dichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridin-6-amine
CID 10180202
(4aS,9bR)-8-(2,4-dichlorophenyl)-6-phenyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 20741546
(4aS)-8-(4-chloro-2,6-difluorophenyl)-N,N-diethyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridin-6-amine
CID 142203313
(4aS,9bR)-8-(2,4-dichlorophenyl)-6-propan-2-ylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 20741527

Frequently Asked Questions

What is the IUPAC name of (9bR)-6-cyclohexyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of (9bR)-6-cyclohexyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine (CID 142203290) is (9bR)-6-cyclohexyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for (9bR)-6-cyclohexyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for (9bR)-6-cyclohexyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine is Clc1cc(Cl)c(-c2cc(C3CCCCC3)c3c(c2)[C@@H]2CNCCC2O3)c(Cl)c1.
What is the InChIKey of (9bR)-6-cyclohexyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?
The InChIKey is MCIPXPWYRIQOLW-YMXDCFFPSA-N. The full InChI is InChI=1S/C23H24Cl3NO/c24-15-10-19(25)22(20(26)11-15)14-8-16(13-4-2-1-3-5-13)23-17(9-14)18-12-27-7-6-21(18)28-23/h8-11,13,18,21,27H,1-7,12H2/t18-,21?/m0/s1.
What are the key properties of (9bR)-6-cyclohexyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?
(9bR)-6-cyclohexyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine has a molecular weight of 436.81 g/mol, XLogP of 7.20, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9bR)-6-cyclohexyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 142203290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).