1-[2-(3-chloro-4-fluorophenyl)propan-2-yl]-2,3-dimethyl-4-phenyl-2H-pyrrol-5-one

C21H21ClFNO — CID 15240653

IUPAC1-[2-(3-chloro-4-fluorophenyl)propan-2-yl]-2,3-dimethyl-4-phenyl-2H-pyrrol-5-one
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)c2ccc(F)c(Cl)c2)C1C
InChIInChI=1S/C21H21ClFNO/c1-13-14(2)24(20(25)19(13)15-8-6-5-7-9-15)21(3,4)16-10-11-18(23)17(22)12-16/h5-12,14H,1-4H3
InChIKeyWLJLPSWIPBZRPZ-UHFFFAOYSA-N
MW357.86 g/mol
LogP5.42
Rot. Bonds3

About 1-[2-(3-chloro-4-fluorophenyl)propan-2-yl]-2,3-dimethyl-4-phenyl-2H-pyrrol-5-one

1-[2-(3-chloro-4-fluorophenyl)propan-2-yl]-2,3-dimethyl-4-phenyl-2H-pyrrol-5-one (PubChem CID 15240653) has the molecular formula C21H21ClFNO and a molecular weight of 357.86 g/mol. Its IUPAC name is 1-[2-(3-chloro-4-fluorophenyl)propan-2-yl]-2,3-dimethyl-4-phenyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-[2-(3-chloro-4-fluorophenyl)propan-2-yl]-2,3-dimethyl-4-phenyl-2H-pyrrol-5-one
PubChem CID15240653
Molecular FormulaC21H21ClFNO
Molecular Weight357.86 g/mol
Exact Mass357.13
IUPAC Name1-[2-(3-chloro-4-fluorophenyl)propan-2-yl]-2,3-dimethyl-4-phenyl-2H-pyrrol-5-one
SMILESCC1=C(c2ccccc2)C(=O)N(C(C)(C)c2ccc(F)c(Cl)c2)C1C
InChIInChI=1S/C21H21ClFNO/c1-13-14(2)24(20(25)19(13)15-8-6-5-7-9-15)21(3,4)16-10-11-18(23)17(22)12-16/h5-12,14H,1-4H3
InChIKeyWLJLPSWIPBZRPZ-UHFFFAOYSA-N
XLogP5.42
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500357.86
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloro-4-fluorophenyl)propan-2-yl]-2,3-dimethyl-4-phenyl-2H-pyrrol-5-one?
The IUPAC name of 1-[2-(3-chloro-4-fluorophenyl)propan-2-yl]-2,3-dimethyl-4-phenyl-2H-pyrrol-5-one (CID 15240653) is 1-[2-(3-chloro-4-fluorophenyl)propan-2-yl]-2,3-dimethyl-4-phenyl-2H-pyrrol-5-one.
What is the SMILES notation for 1-[2-(3-chloro-4-fluorophenyl)propan-2-yl]-2,3-dimethyl-4-phenyl-2H-pyrrol-5-one?
The canonical SMILES for 1-[2-(3-chloro-4-fluorophenyl)propan-2-yl]-2,3-dimethyl-4-phenyl-2H-pyrrol-5-one is CC1=C(c2ccccc2)C(=O)N(C(C)(C)c2ccc(F)c(Cl)c2)C1C.
What is the InChIKey of 1-[2-(3-chloro-4-fluorophenyl)propan-2-yl]-2,3-dimethyl-4-phenyl-2H-pyrrol-5-one?
The InChIKey is WLJLPSWIPBZRPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClFNO/c1-13-14(2)24(20(25)19(13)15-8-6-5-7-9-15)21(3,4)16-10-11-18(23)17(22)12-16/h5-12,14H,1-4H3.
What are the key properties of 1-[2-(3-chloro-4-fluorophenyl)propan-2-yl]-2,3-dimethyl-4-phenyl-2H-pyrrol-5-one?
1-[2-(3-chloro-4-fluorophenyl)propan-2-yl]-2,3-dimethyl-4-phenyl-2H-pyrrol-5-one has a molecular weight of 357.86 g/mol, XLogP of 5.42, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloro-4-fluorophenyl)propan-2-yl]-2,3-dimethyl-4-phenyl-2H-pyrrol-5-one is sourced from PubChem (CID 15240653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).