[2-(4-fluorophenyl)-2-oxoethyl] (3S)-1-[4-(3,4-dimethylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate

C27H24FNO5 — CID 1218832

IUPAC[2-(4-fluorophenyl)-2-oxoethyl] (3S)-1-[4-(3,4-dimethylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4ccc(F)cc4)CC3=O)cc2)cc1C
InChIInChI=1S/C27H24FNO5/c1-17-3-10-24(13-18(17)2)34-23-11-8-22(9-12-23)29-15-20(14-26(29)31)27(32)33-16-25(30)19-4-6-21(28)7-5-19/h3-13,20H,14-16H2,1-2H3/t20-/m0/s1
InChIKeyYVAYXHCYTHUZPT-FQEVSTJZSA-N
MW461.49 g/mol
LogP5.01
Rot. Bonds7

About [2-(4-fluorophenyl)-2-oxoethyl] (3S)-1-[4-(3,4-dimethylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate

[2-(4-fluorophenyl)-2-oxoethyl] (3S)-1-[4-(3,4-dimethylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate (PubChem CID 1218832) has the molecular formula C27H24FNO5 and a molecular weight of 461.49 g/mol. Its IUPAC name is [2-(4-fluorophenyl)-2-oxoethyl] (3S)-1-[4-(3,4-dimethylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Name[2-(4-fluorophenyl)-2-oxoethyl] (3S)-1-[4-(3,4-dimethylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
PubChem CID1218832
Molecular FormulaC27H24FNO5
Molecular Weight461.49 g/mol
Exact Mass461.16
IUPAC Name[2-(4-fluorophenyl)-2-oxoethyl] (3S)-1-[4-(3,4-dimethylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
SMILESCc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4ccc(F)cc4)CC3=O)cc2)cc1C
InChIInChI=1S/C27H24FNO5/c1-17-3-10-24(13-18(17)2)34-23-11-8-22(9-12-23)29-15-20(14-26(29)31)27(32)33-16-25(30)19-4-6-21(28)7-5-19/h3-13,20H,14-16H2,1-2H3/t20-/m0/s1
InChIKeyYVAYXHCYTHUZPT-FQEVSTJZSA-N
XLogP5.01
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.49
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-(4-fluorophenyl)-2-oxoethyl] (3S)-1-[4-(3,4-dimethylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate with MolForge

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Related Compounds

[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004280
[2-(4-bromophenyl)-2-oxoethyl] 1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 11837717
(3,4-dimethylphenyl) (3S)-1-(4-fluorophenyl)-5-oxopyrrolidine-3-carboxylate
CID 9057122
[2-(4-chlorophenyl)-2-oxoethyl] 1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 23824586
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,5-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7302134
[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-[4-(4-methoxyphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 98106940
[2-(4-nitrophenyl)-2-oxoethyl] (3R)-1-(3,4-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 9004040
[2-(3,4-dimethylanilino)-2-oxoethyl] (3R)-1-[4-(4-methylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate
CID 124579375
[2-(4-fluorophenyl)-2-oxoethyl] (3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 7830300
[2-(3-fluorophenyl)-2-oxoethyl] (3R)-1-(4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 8676520
[2-(4-methylphenyl)-2-oxoethyl] (3S)-1-(3-chloro-4-methylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 41137052
[2-(4-bromophenyl)-2-oxoethyl] (3S)-1-(4-bromophenyl)-5-oxopyrrolidine-3-carboxylate
CID 1102129

Frequently Asked Questions

What is the IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (3S)-1-[4-(3,4-dimethylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of [2-(4-fluorophenyl)-2-oxoethyl] (3S)-1-[4-(3,4-dimethylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate (CID 1218832) is [2-(4-fluorophenyl)-2-oxoethyl] (3S)-1-[4-(3,4-dimethylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for [2-(4-fluorophenyl)-2-oxoethyl] (3S)-1-[4-(3,4-dimethylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for [2-(4-fluorophenyl)-2-oxoethyl] (3S)-1-[4-(3,4-dimethylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate is Cc1ccc(Oc2ccc(N3C[C@@H](C(=O)OCC(=O)c4ccc(F)cc4)CC3=O)cc2)cc1C.
What is the InChIKey of [2-(4-fluorophenyl)-2-oxoethyl] (3S)-1-[4-(3,4-dimethylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
The InChIKey is YVAYXHCYTHUZPT-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H24FNO5/c1-17-3-10-24(13-18(17)2)34-23-11-8-22(9-12-23)29-15-20(14-26(29)31)27(32)33-16-25(30)19-4-6-21(28)7-5-19/h3-13,20H,14-16H2,1-2H3/t20-/m0/s1.
What are the key properties of [2-(4-fluorophenyl)-2-oxoethyl] (3S)-1-[4-(3,4-dimethylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate?
[2-(4-fluorophenyl)-2-oxoethyl] (3S)-1-[4-(3,4-dimethylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate has a molecular weight of 461.49 g/mol, XLogP of 5.01, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-fluorophenyl)-2-oxoethyl] (3S)-1-[4-(3,4-dimethylphenoxy)phenyl]-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 1218832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).