tert-butyl 6-benzyl-8-(2,4-dichlorophenyl)-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate

C29H29Cl2NO3 — CID 23508107

IUPACtert-butyl 6-benzyl-8-(2,4-dichlorophenyl)-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2Oc3c(Cc4ccccc4)cc(-c4ccc(Cl)cc4Cl)cc3C2C1
InChIInChI=1S/C29H29Cl2NO3/c1-29(2,3)35-28(33)32-12-11-26-24(17-32)23-15-19(22-10-9-21(30)16-25(22)31)14-20(27(23)34-26)13-18-7-5-4-6-8-18/h4-10,14-16,24,26H,11-13,17H2,1-3H3
InChIKeyUDZLGUQPKAYQID-UHFFFAOYSA-N
MW510.46 g/mol
LogP7.74
Rot. Bonds3

About tert-butyl 6-benzyl-8-(2,4-dichlorophenyl)-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate

tert-butyl 6-benzyl-8-(2,4-dichlorophenyl)-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate (PubChem CID 23508107) has the molecular formula C29H29Cl2NO3 and a molecular weight of 510.46 g/mol. Its IUPAC name is tert-butyl 6-benzyl-8-(2,4-dichlorophenyl)-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-benzyl-8-(2,4-dichlorophenyl)-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
PubChem CID23508107
Molecular FormulaC29H29Cl2NO3
Molecular Weight510.46 g/mol
Exact Mass509.15
IUPAC Nametert-butyl 6-benzyl-8-(2,4-dichlorophenyl)-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC2Oc3c(Cc4ccccc4)cc(-c4ccc(Cl)cc4Cl)cc3C2C1
InChIInChI=1S/C29H29Cl2NO3/c1-29(2,3)35-28(33)32-12-11-26-24(17-32)23-15-19(22-10-9-21(30)16-25(22)31)14-20(27(23)34-26)13-18-7-5-4-6-8-18/h4-10,14-16,24,26H,11-13,17H2,1-3H3
InChIKeyUDZLGUQPKAYQID-UHFFFAOYSA-N
XLogP7.74
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.46
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 6-benzyl-8-(2,4-dichlorophenyl)-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate with MolForge

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Related Compounds

tert-butyl (2S,7R)-13-(2,5-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 10203935
tert-butyl (10R,15S)-7-(2,5-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,15]hexadeca-5(16),6,8-triene-12-carboxylate
CID 23541944
tert-butyl 4-(2-benzylphenyl)piperidine-1-carboxylate
CID 21193104
tert-butyl (2S,7R)-13-[2-chloro-4-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 23541925
tert-butyl 4-(2,4-dichlorophenyl)piperidine-1-carboxylate
CID 69189630
tert-butyl (11S,17S)-3-(2,4-dichlorophenyl)-6-thia-10,14-diazatetracyclo[8.7.1.05,18.011,17]octadeca-1(18),2,4-triene-14-carboxylate
CID 21302785
tert-butyl 3-(5-chloro-2-methoxybenzoyl)pyrrolidine-1-carboxylate
CID 107091953
tert-butyl (11S,16R)-3-[2-chloro-4-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene-14-carboxylate
CID 23541973
tert-butyl (2S,7R)-13-(2,3-dichlorophenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene-4-carboxylate
CID 23541919
tert-butyl (3R,4S)-3,4-diphenylpiperidine-1-carboxylate
CID 101207420
tert-butyl (3S)-3-[3-[(2,4-dichlorophenoxy)methyl]phenyl]pyrrolidine-1-carboxylate
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CID 166114390

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-benzyl-8-(2,4-dichlorophenyl)-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate?
The IUPAC name of tert-butyl 6-benzyl-8-(2,4-dichlorophenyl)-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate (CID 23508107) is tert-butyl 6-benzyl-8-(2,4-dichlorophenyl)-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate.
What is the SMILES notation for tert-butyl 6-benzyl-8-(2,4-dichlorophenyl)-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate?
The canonical SMILES for tert-butyl 6-benzyl-8-(2,4-dichlorophenyl)-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate is CC(C)(C)OC(=O)N1CCC2Oc3c(Cc4ccccc4)cc(-c4ccc(Cl)cc4Cl)cc3C2C1.
What is the InChIKey of tert-butyl 6-benzyl-8-(2,4-dichlorophenyl)-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate?
The InChIKey is UDZLGUQPKAYQID-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2NO3/c1-29(2,3)35-28(33)32-12-11-26-24(17-32)23-15-19(22-10-9-21(30)16-25(22)31)14-20(27(23)34-26)13-18-7-5-4-6-8-18/h4-10,14-16,24,26H,11-13,17H2,1-3H3.
What are the key properties of tert-butyl 6-benzyl-8-(2,4-dichlorophenyl)-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate?
tert-butyl 6-benzyl-8-(2,4-dichlorophenyl)-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate has a molecular weight of 510.46 g/mol, XLogP of 7.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-benzyl-8-(2,4-dichlorophenyl)-3,4,4a,9b-tetrahydro-1H-[1]benzofuro[3,2-c]pyridine-2-carboxylate is sourced from PubChem (CID 23508107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).