(3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran

C31H26Cl2O — CID 139121289

IUPAC(3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran
SMILESClc1ccc(C[C@]23Cc4ccc(Cl)cc4C[C@H]2OC(c2ccccc2)(c2ccccc2)C3)cc1
InChIInChI=1S/C31H26Cl2O/c32-27-14-11-22(12-15-27)19-30-20-23-13-16-28(33)17-24(23)18-29(30)34-31(21-30,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-17,29H,18-21H2/t29-,30-/m1/s1
InChIKeyUNSAQZGFIPPHRB-LOYHVIPDSA-N
MW485.45 g/mol
LogP8.05
Rot. Bonds4

About (3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran

(3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran (PubChem CID 139121289) has the molecular formula C31H26Cl2O and a molecular weight of 485.45 g/mol. Its IUPAC name is (3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran.

Molecular Properties

Compound Name(3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran
PubChem CID139121289
Molecular FormulaC31H26Cl2O
Molecular Weight485.45 g/mol
Exact Mass484.14
IUPAC Name(3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran
SMILESClc1ccc(C[C@]23Cc4ccc(Cl)cc4C[C@H]2OC(c2ccccc2)(c2ccccc2)C3)cc1
InChIInChI=1S/C31H26Cl2O/c32-27-14-11-22(12-15-27)19-30-20-23-13-16-28(33)17-24(23)18-29(30)34-31(21-30,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-17,29H,18-21H2/t29-,30-/m1/s1
InChIKeyUNSAQZGFIPPHRB-LOYHVIPDSA-N
XLogP8.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.45
LogP ≤ 58.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran?
The IUPAC name of (3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran (CID 139121289) is (3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran.
What is the SMILES notation for (3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran?
The canonical SMILES for (3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran is Clc1ccc(C[C@]23Cc4ccc(Cl)cc4C[C@H]2OC(c2ccccc2)(c2ccccc2)C3)cc1.
What is the InChIKey of (3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran?
The InChIKey is UNSAQZGFIPPHRB-LOYHVIPDSA-N. The full InChI is InChI=1S/C31H26Cl2O/c32-27-14-11-22(12-15-27)19-30-20-23-13-16-28(33)17-24(23)18-29(30)34-31(21-30,25-7-3-1-4-8-25)26-9-5-2-6-10-26/h1-17,29H,18-21H2/t29-,30-/m1/s1.
What are the key properties of (3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran?
(3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran has a molecular weight of 485.45 g/mol, XLogP of 8.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,9aR)-7-chloro-3a-[(4-chlorophenyl)methyl]-2,2-diphenyl-3,4,9,9a-tetrahydrobenzo[f][1]benzofuran is sourced from PubChem (CID 139121289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).