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

C21H22Cl3NO2 — CID 20741499

IUPAC(4aS,9bR)-6-butoxy-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
SMILESCCCCOc1cc(-c2c(Cl)cc(Cl)cc2Cl)cc2c1O[C@H]1CCNC[C@@H]21
InChIInChI=1S/C21H22Cl3NO2/c1-2-3-6-26-19-8-12(20-16(23)9-13(22)10-17(20)24)7-14-15-11-25-5-4-18(15)27-21(14)19/h7-10,15,18,25H,2-6,11H2,1H3/t15-,18-/m0/s1
InChIKeyITPJAGNGMQNWQO-YJBOKZPZSA-N
MW426.77 g/mol
LogP6.33
Rot. Bonds5

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

(4aS,9bR)-6-butoxy-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine (PubChem CID 20741499) has the molecular formula C21H22Cl3NO2 and a molecular weight of 426.77 g/mol. Its IUPAC name is (4aS,9bR)-6-butoxy-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name(4aS,9bR)-6-butoxy-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
PubChem CID20741499
Molecular FormulaC21H22Cl3NO2
Molecular Weight426.77 g/mol
Exact Mass425.07
IUPAC Name(4aS,9bR)-6-butoxy-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
SMILESCCCCOc1cc(-c2c(Cl)cc(Cl)cc2Cl)cc2c1O[C@H]1CCNC[C@@H]21
InChIInChI=1S/C21H22Cl3NO2/c1-2-3-6-26-19-8-12(20-16(23)9-13(22)10-17(20)24)7-14-15-11-25-5-4-18(15)27-21(14)19/h7-10,15,18,25H,2-6,11H2,1H3/t15-,18-/m0/s1
InChIKeyITPJAGNGMQNWQO-YJBOKZPZSA-N
XLogP6.33
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.77
LogP ≤ 56.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

8-(4-chloro-2,6-difluorophenyl)-6-propoxy-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 10110283
(9bR)-6-cyclohexyl-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 142203290
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
8-(2,4-dichlorophenyl)-6-propan-2-yloxy-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 10110175
(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
6-cyclohexyloxy-8-(2,4-dichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 10136777
8-(2,4-dichlorophenyl)-N,N-dipropyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridin-6-amine
CID 10273553
(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
(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
(4aS)-6-cyclohexyl-8-(2,4-dichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
CID 142203317

Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-6-butoxy-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of (4aS,9bR)-6-butoxy-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine (CID 20741499) is (4aS,9bR)-6-butoxy-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for (4aS,9bR)-6-butoxy-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for (4aS,9bR)-6-butoxy-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine is CCCCOc1cc(-c2c(Cl)cc(Cl)cc2Cl)cc2c1O[C@H]1CCNC[C@@H]21.
What is the InChIKey of (4aS,9bR)-6-butoxy-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?
The InChIKey is ITPJAGNGMQNWQO-YJBOKZPZSA-N. The full InChI is InChI=1S/C21H22Cl3NO2/c1-2-3-6-26-19-8-12(20-16(23)9-13(22)10-17(20)24)7-14-15-11-25-5-4-18(15)27-21(14)19/h7-10,15,18,25H,2-6,11H2,1H3/t15-,18-/m0/s1.
What are the key properties of (4aS,9bR)-6-butoxy-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?
(4aS,9bR)-6-butoxy-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine has a molecular weight of 426.77 g/mol, XLogP of 6.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-6-butoxy-8-(2,4,6-trichlorophenyl)-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 20741499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).