5-(2,6-difluorophenyl)-3-phenyl-2-[4-(4-propan-2-yloxyphenyl)phenyl]-3,4-dihydro-2H-pyrrole

C31H27F2NO — CID 12979400

IUPAC5-(2,6-difluorophenyl)-3-phenyl-2-[4-(4-propan-2-yloxyphenyl)phenyl]-3,4-dihydro-2H-pyrrole
SMILESCC(C)Oc1ccc(-c2ccc(C3N=C(c4c(F)cccc4F)CC3c3ccccc3)cc2)cc1
InChIInChI=1S/C31H27F2NO/c1-20(2)35-25-17-15-22(16-18-25)21-11-13-24(14-12-21)31-26(23-7-4-3-5-8-23)19-29(34-31)30-27(32)9-6-10-28(30)33/h3-18,20,26,31H,19H2,1-2H3
InChIKeyYJKGJUPZKQAWCJ-UHFFFAOYSA-N
MW467.56 g/mol
LogP8.14
Rot. Bonds6

About 5-(2,6-difluorophenyl)-3-phenyl-2-[4-(4-propan-2-yloxyphenyl)phenyl]-3,4-dihydro-2H-pyrrole

5-(2,6-difluorophenyl)-3-phenyl-2-[4-(4-propan-2-yloxyphenyl)phenyl]-3,4-dihydro-2H-pyrrole (PubChem CID 12979400) has the molecular formula C31H27F2NO and a molecular weight of 467.56 g/mol. Its IUPAC name is 5-(2,6-difluorophenyl)-3-phenyl-2-[4-(4-propan-2-yloxyphenyl)phenyl]-3,4-dihydro-2H-pyrrole.

Molecular Properties

Compound Name5-(2,6-difluorophenyl)-3-phenyl-2-[4-(4-propan-2-yloxyphenyl)phenyl]-3,4-dihydro-2H-pyrrole
PubChem CID12979400
Molecular FormulaC31H27F2NO
Molecular Weight467.56 g/mol
Exact Mass467.21
IUPAC Name5-(2,6-difluorophenyl)-3-phenyl-2-[4-(4-propan-2-yloxyphenyl)phenyl]-3,4-dihydro-2H-pyrrole
SMILESCC(C)Oc1ccc(-c2ccc(C3N=C(c4c(F)cccc4F)CC3c3ccccc3)cc2)cc1
InChIInChI=1S/C31H27F2NO/c1-20(2)35-25-17-15-22(16-18-25)21-11-13-24(14-12-21)31-26(23-7-4-3-5-8-23)19-29(34-31)30-27(32)9-6-10-28(30)33/h3-18,20,26,31H,19H2,1-2H3
InChIKeyYJKGJUPZKQAWCJ-UHFFFAOYSA-N
XLogP8.14
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.56
LogP ≤ 58.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(2,6-difluorophenyl)-3-phenyl-2-[4-(4-propan-2-yloxyphenyl)phenyl]-3,4-dihydro-2H-pyrrole?
The IUPAC name of 5-(2,6-difluorophenyl)-3-phenyl-2-[4-(4-propan-2-yloxyphenyl)phenyl]-3,4-dihydro-2H-pyrrole (CID 12979400) is 5-(2,6-difluorophenyl)-3-phenyl-2-[4-(4-propan-2-yloxyphenyl)phenyl]-3,4-dihydro-2H-pyrrole.
What is the SMILES notation for 5-(2,6-difluorophenyl)-3-phenyl-2-[4-(4-propan-2-yloxyphenyl)phenyl]-3,4-dihydro-2H-pyrrole?
The canonical SMILES for 5-(2,6-difluorophenyl)-3-phenyl-2-[4-(4-propan-2-yloxyphenyl)phenyl]-3,4-dihydro-2H-pyrrole is CC(C)Oc1ccc(-c2ccc(C3N=C(c4c(F)cccc4F)CC3c3ccccc3)cc2)cc1.
What is the InChIKey of 5-(2,6-difluorophenyl)-3-phenyl-2-[4-(4-propan-2-yloxyphenyl)phenyl]-3,4-dihydro-2H-pyrrole?
The InChIKey is YJKGJUPZKQAWCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H27F2NO/c1-20(2)35-25-17-15-22(16-18-25)21-11-13-24(14-12-21)31-26(23-7-4-3-5-8-23)19-29(34-31)30-27(32)9-6-10-28(30)33/h3-18,20,26,31H,19H2,1-2H3.
What are the key properties of 5-(2,6-difluorophenyl)-3-phenyl-2-[4-(4-propan-2-yloxyphenyl)phenyl]-3,4-dihydro-2H-pyrrole?
5-(2,6-difluorophenyl)-3-phenyl-2-[4-(4-propan-2-yloxyphenyl)phenyl]-3,4-dihydro-2H-pyrrole has a molecular weight of 467.56 g/mol, XLogP of 8.14, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,6-difluorophenyl)-3-phenyl-2-[4-(4-propan-2-yloxyphenyl)phenyl]-3,4-dihydro-2H-pyrrole is sourced from PubChem (CID 12979400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).