1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one

C22H21ClFNO4 — CID 108665529

IUPAC1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C22H21ClFNO4/c1-12(2)10-18(26)19-20(13-4-7-15(29-3)8-5-13)25(22(28)21(19)27)14-6-9-17(24)16(23)11-14/h4-9,11-12,20,27H,10H2,1-3H3
InChIKeyGGXIYBNGOJWXLY-UHFFFAOYSA-N
MW417.86 g/mol
LogP5.00
Rot. Bonds6

About 1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one

1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one (PubChem CID 108665529) has the molecular formula C22H21ClFNO4 and a molecular weight of 417.86 g/mol. Its IUPAC name is 1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
PubChem CID108665529
Molecular FormulaC22H21ClFNO4
Molecular Weight417.86 g/mol
Exact Mass417.11
IUPAC Name1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
SMILESCOc1ccc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2c2ccc(F)c(Cl)c2)cc1
InChIInChI=1S/C22H21ClFNO4/c1-12(2)10-18(26)19-20(13-4-7-15(29-3)8-5-13)25(22(28)21(19)27)14-6-9-17(24)16(23)11-14/h4-9,11-12,20,27H,10H2,1-3H3
InChIKeyGGXIYBNGOJWXLY-UHFFFAOYSA-N
XLogP5.00
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.86
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-chloro-4-methylphenyl)-2-(4-chlorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108678980
1-(3,4-dichlorophenyl)-4-hydroxy-2-(4-hydroxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108669075
1-(3-chloro-4-fluorophenyl)-2-(furan-2-yl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108607265
1-(3-chloro-4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-pyridin-2-yl-2H-pyrrol-5-one
CID 108589382
1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(3-methoxyphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108666475
methyl 3-[4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]benzoate
CID 108665703
N-[3-[4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-5-oxo-2H-pyrrol-1-yl]phenyl]acetamide
CID 108666130
1,2-bis(4-fluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108642175
2-(3-ethoxy-4-methoxyphenyl)-4-hydroxy-1-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one
CID 108703893
2-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)-4-hydroxy-3-(2-methylpropanoyl)-2H-pyrrol-5-one
CID 108717778
2-(4-ethoxyphenyl)-4-hydroxy-3-(3-methylbutanoyl)-1-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 108674640
1-(3,4-difluorophenyl)-4-hydroxy-3-(3-methylbutanoyl)-2-(5-methylfuran-2-yl)-2H-pyrrol-5-one
CID 108658011

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The IUPAC name of 1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one (CID 108665529) is 1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one is COc1ccc(C2C(C(=O)CC(C)C)=C(O)C(=O)N2c2ccc(F)c(Cl)c2)cc1.
What is the InChIKey of 1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
The InChIKey is GGXIYBNGOJWXLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClFNO4/c1-12(2)10-18(26)19-20(13-4-7-15(29-3)8-5-13)25(22(28)21(19)27)14-6-9-17(24)16(23)11-14/h4-9,11-12,20,27H,10H2,1-3H3.
What are the key properties of 1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one?
1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one has a molecular weight of 417.86 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-fluorophenyl)-4-hydroxy-2-(4-methoxyphenyl)-3-(3-methylbutanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108665529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).