[6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl] N-tert-butylcarbamate

C29H28Cl2N2O4 — CID 10370025

IUPAC[6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1c(C(=O)C(C)(C)C)oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C29H28Cl2N2O4/c1-28(2,3)25(34)24-23(37-27(35)33-29(4,5)6)20-15-19(16-11-13-17(30)14-12-16)22(32-26(20)36-24)18-9-7-8-10-21(18)31/h7-15H,1-6H3,(H,33,35)
InChIKeyOLLDWXCCPGIYIE-UHFFFAOYSA-N
MW539.46 g/mol
LogP8.58
Rot. Bonds4

About [6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl] N-tert-butylcarbamate

[6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl] N-tert-butylcarbamate (PubChem CID 10370025) has the molecular formula C29H28Cl2N2O4 and a molecular weight of 539.46 g/mol. Its IUPAC name is [6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl] N-tert-butylcarbamate
PubChem CID10370025
Molecular FormulaC29H28Cl2N2O4
Molecular Weight539.46 g/mol
Exact Mass538.14
IUPAC Name[6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1c(C(=O)C(C)(C)C)oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12
InChIInChI=1S/C29H28Cl2N2O4/c1-28(2,3)25(34)24-23(37-27(35)33-29(4,5)6)20-15-19(16-11-13-17(30)14-12-16)22(32-26(20)36-24)18-9-7-8-10-21(18)31/h7-15H,1-6H3,(H,33,35)
InChIKeyOLLDWXCCPGIYIE-UHFFFAOYSA-N
XLogP8.58
TPSA81.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.46
LogP ≤ 58.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl] N-tert-butylcarbamate?
The IUPAC name of [6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl] N-tert-butylcarbamate (CID 10370025) is [6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl] N-tert-butylcarbamate.
What is the SMILES notation for [6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl] N-tert-butylcarbamate?
The canonical SMILES for [6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)Oc1c(C(=O)C(C)(C)C)oc2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)cc12.
What is the InChIKey of [6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl] N-tert-butylcarbamate?
The InChIKey is OLLDWXCCPGIYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N2O4/c1-28(2,3)25(34)24-23(37-27(35)33-29(4,5)6)20-15-19(16-11-13-17(30)14-12-16)22(32-26(20)36-24)18-9-7-8-10-21(18)31/h7-15H,1-6H3,(H,33,35).
What are the key properties of [6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl] N-tert-butylcarbamate?
[6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl] N-tert-butylcarbamate has a molecular weight of 539.46 g/mol, XLogP of 8.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(2-chlorophenyl)-5-(4-chlorophenyl)-2-(2,2-dimethylpropanoyl)furo[2,3-b]pyridin-3-yl] N-tert-butylcarbamate is sourced from PubChem (CID 10370025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).