[4-(1,1-difluoroethoxy)phenyl]-[5-[(E)-2-phenylethenyl]-2H-pyrrol-2-yl]methanone

C21H17F2NO2 — CID 163927188

IUPAC[4-(1,1-difluoroethoxy)phenyl]-[5-[(E)-2-phenylethenyl]-2H-pyrrol-2-yl]methanone
SMILESCC(F)(F)Oc1ccc(C(=O)C2C=CC(/C=C/c3ccccc3)=N2)cc1
InChIInChI=1S/C21H17F2NO2/c1-21(22,23)26-18-12-8-16(9-13-18)20(25)19-14-11-17(24-19)10-7-15-5-3-2-4-6-15/h2-14,19H,1H3/b10-7+
InChIKeyRFNDLZBZEIAELA-JXMROGBWSA-N
MW353.37 g/mol
LogP4.95
Rot. Bonds6

About [4-(1,1-difluoroethoxy)phenyl]-[5-[(E)-2-phenylethenyl]-2H-pyrrol-2-yl]methanone

[4-(1,1-difluoroethoxy)phenyl]-[5-[(E)-2-phenylethenyl]-2H-pyrrol-2-yl]methanone (PubChem CID 163927188) has the molecular formula C21H17F2NO2 and a molecular weight of 353.37 g/mol. Its IUPAC name is [4-(1,1-difluoroethoxy)phenyl]-[5-[(E)-2-phenylethenyl]-2H-pyrrol-2-yl]methanone.

Molecular Properties

Compound Name[4-(1,1-difluoroethoxy)phenyl]-[5-[(E)-2-phenylethenyl]-2H-pyrrol-2-yl]methanone
PubChem CID163927188
Molecular FormulaC21H17F2NO2
Molecular Weight353.37 g/mol
Exact Mass353.12
IUPAC Name[4-(1,1-difluoroethoxy)phenyl]-[5-[(E)-2-phenylethenyl]-2H-pyrrol-2-yl]methanone
SMILESCC(F)(F)Oc1ccc(C(=O)C2C=CC(/C=C/c3ccccc3)=N2)cc1
InChIInChI=1S/C21H17F2NO2/c1-21(22,23)26-18-12-8-16(9-13-18)20(25)19-14-11-17(24-19)10-7-15-5-3-2-4-6-15/h2-14,19H,1H3/b10-7+
InChIKeyRFNDLZBZEIAELA-JXMROGBWSA-N
XLogP4.95
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.37
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-(1,1-difluoroethoxy)phenyl]-[5-[(E)-2-phenylethenyl]-2H-pyrrol-2-yl]methanone?
The IUPAC name of [4-(1,1-difluoroethoxy)phenyl]-[5-[(E)-2-phenylethenyl]-2H-pyrrol-2-yl]methanone (CID 163927188) is [4-(1,1-difluoroethoxy)phenyl]-[5-[(E)-2-phenylethenyl]-2H-pyrrol-2-yl]methanone.
What is the SMILES notation for [4-(1,1-difluoroethoxy)phenyl]-[5-[(E)-2-phenylethenyl]-2H-pyrrol-2-yl]methanone?
The canonical SMILES for [4-(1,1-difluoroethoxy)phenyl]-[5-[(E)-2-phenylethenyl]-2H-pyrrol-2-yl]methanone is CC(F)(F)Oc1ccc(C(=O)C2C=CC(/C=C/c3ccccc3)=N2)cc1.
What is the InChIKey of [4-(1,1-difluoroethoxy)phenyl]-[5-[(E)-2-phenylethenyl]-2H-pyrrol-2-yl]methanone?
The InChIKey is RFNDLZBZEIAELA-JXMROGBWSA-N. The full InChI is InChI=1S/C21H17F2NO2/c1-21(22,23)26-18-12-8-16(9-13-18)20(25)19-14-11-17(24-19)10-7-15-5-3-2-4-6-15/h2-14,19H,1H3/b10-7+.
What are the key properties of [4-(1,1-difluoroethoxy)phenyl]-[5-[(E)-2-phenylethenyl]-2H-pyrrol-2-yl]methanone?
[4-(1,1-difluoroethoxy)phenyl]-[5-[(E)-2-phenylethenyl]-2H-pyrrol-2-yl]methanone has a molecular weight of 353.37 g/mol, XLogP of 4.95, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1,1-difluoroethoxy)phenyl]-[5-[(E)-2-phenylethenyl]-2H-pyrrol-2-yl]methanone is sourced from PubChem (CID 163927188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).