1-tert-butyl-3-(2,4-dichlorophenyl)-2-(3-phenylfuran-2-yl)pyrrole

C24H21Cl2NO — CID 172553082

IUPAC1-tert-butyl-3-(2,4-dichlorophenyl)-2-(3-phenylfuran-2-yl)pyrrole
SMILESCC(C)(C)n1ccc(-c2ccc(Cl)cc2Cl)c1-c1occc1-c1ccccc1
InChIInChI=1S/C24H21Cl2NO/c1-24(2,3)27-13-11-20(19-10-9-17(25)15-21(19)26)22(27)23-18(12-14-28-23)16-7-5-4-6-8-16/h4-15H,1-3H3
InChIKeyXWBGFWSXZOHAJR-UHFFFAOYSA-N
MW410.34 g/mol
LogP8.14
Rot. Bonds3

About 1-tert-butyl-3-(2,4-dichlorophenyl)-2-(3-phenylfuran-2-yl)pyrrole

1-tert-butyl-3-(2,4-dichlorophenyl)-2-(3-phenylfuran-2-yl)pyrrole (PubChem CID 172553082) has the molecular formula C24H21Cl2NO and a molecular weight of 410.34 g/mol. Its IUPAC name is 1-tert-butyl-3-(2,4-dichlorophenyl)-2-(3-phenylfuran-2-yl)pyrrole.

Molecular Properties

Compound Name1-tert-butyl-3-(2,4-dichlorophenyl)-2-(3-phenylfuran-2-yl)pyrrole
PubChem CID172553082
Molecular FormulaC24H21Cl2NO
Molecular Weight410.34 g/mol
Exact Mass409.10
IUPAC Name1-tert-butyl-3-(2,4-dichlorophenyl)-2-(3-phenylfuran-2-yl)pyrrole
SMILESCC(C)(C)n1ccc(-c2ccc(Cl)cc2Cl)c1-c1occc1-c1ccccc1
InChIInChI=1S/C24H21Cl2NO/c1-24(2,3)27-13-11-20(19-10-9-17(25)15-21(19)26)22(27)23-18(12-14-28-23)16-7-5-4-6-8-16/h4-15H,1-3H3
InChIKeyXWBGFWSXZOHAJR-UHFFFAOYSA-N
XLogP8.14
TPSA18.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.34
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-(2,4-dichlorophenyl)-2-(3-phenylfuran-2-yl)pyrrole?
The IUPAC name of 1-tert-butyl-3-(2,4-dichlorophenyl)-2-(3-phenylfuran-2-yl)pyrrole (CID 172553082) is 1-tert-butyl-3-(2,4-dichlorophenyl)-2-(3-phenylfuran-2-yl)pyrrole.
What is the SMILES notation for 1-tert-butyl-3-(2,4-dichlorophenyl)-2-(3-phenylfuran-2-yl)pyrrole?
The canonical SMILES for 1-tert-butyl-3-(2,4-dichlorophenyl)-2-(3-phenylfuran-2-yl)pyrrole is CC(C)(C)n1ccc(-c2ccc(Cl)cc2Cl)c1-c1occc1-c1ccccc1.
What is the InChIKey of 1-tert-butyl-3-(2,4-dichlorophenyl)-2-(3-phenylfuran-2-yl)pyrrole?
The InChIKey is XWBGFWSXZOHAJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21Cl2NO/c1-24(2,3)27-13-11-20(19-10-9-17(25)15-21(19)26)22(27)23-18(12-14-28-23)16-7-5-4-6-8-16/h4-15H,1-3H3.
What are the key properties of 1-tert-butyl-3-(2,4-dichlorophenyl)-2-(3-phenylfuran-2-yl)pyrrole?
1-tert-butyl-3-(2,4-dichlorophenyl)-2-(3-phenylfuran-2-yl)pyrrole has a molecular weight of 410.34 g/mol, XLogP of 8.14, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-(2,4-dichlorophenyl)-2-(3-phenylfuran-2-yl)pyrrole is sourced from PubChem (CID 172553082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).