1-[4-(2-chloro-5-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-methylpropan-1-one

C20H19ClFNO — CID 58641156

IUPAC1-[4-(2-chloro-5-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC(c2cc(F)ccc2Cl)=CC1c1ccccc1
InChIInChI=1S/C20H19ClFNO/c1-13(2)20(24)23-12-15(17-11-16(22)8-9-18(17)21)10-19(23)14-6-4-3-5-7-14/h3-11,13,19H,12H2,1-2H3
InChIKeyXRUMJYJFVODUNO-UHFFFAOYSA-N
MW343.83 g/mol
LogP5.10
Rot. Bonds3

About 1-[4-(2-chloro-5-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-methylpropan-1-one

1-[4-(2-chloro-5-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-methylpropan-1-one (PubChem CID 58641156) has the molecular formula C20H19ClFNO and a molecular weight of 343.83 g/mol. Its IUPAC name is 1-[4-(2-chloro-5-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-chloro-5-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-methylpropan-1-one
PubChem CID58641156
Molecular FormulaC20H19ClFNO
Molecular Weight343.83 g/mol
Exact Mass343.11
IUPAC Name1-[4-(2-chloro-5-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC(c2cc(F)ccc2Cl)=CC1c1ccccc1
InChIInChI=1S/C20H19ClFNO/c1-13(2)20(24)23-12-15(17-11-16(22)8-9-18(17)21)10-19(23)14-6-4-3-5-7-14/h3-11,13,19H,12H2,1-2H3
InChIKeyXRUMJYJFVODUNO-UHFFFAOYSA-N
XLogP5.10
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500343.83
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze 1-[4-(2-chloro-5-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-chloro-5-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(2-chloro-5-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-methylpropan-1-one (CID 58641156) is 1-[4-(2-chloro-5-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(2-chloro-5-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(2-chloro-5-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC(c2cc(F)ccc2Cl)=CC1c1ccccc1.
What is the InChIKey of 1-[4-(2-chloro-5-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-methylpropan-1-one?
The InChIKey is XRUMJYJFVODUNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClFNO/c1-13(2)20(24)23-12-15(17-11-16(22)8-9-18(17)21)10-19(23)14-6-4-3-5-7-14/h3-11,13,19H,12H2,1-2H3.
What are the key properties of 1-[4-(2-chloro-5-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-methylpropan-1-one?
1-[4-(2-chloro-5-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-methylpropan-1-one has a molecular weight of 343.83 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-chloro-5-fluorophenyl)-2-phenyl-2,5-dihydropyrrol-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 58641156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).