(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one

C26H24FNO4 — CID 94073057

IUPAC(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(c3ccccc3)[C@H]2c2ccccc2F)cc1OC
InChIInChI=1S/C26H24FNO4/c1-31-21-13-12-17(16-22(21)32-2)14-15-28-24(19-10-6-7-11-20(19)27)23(25(29)26(28)30)18-8-4-3-5-9-18/h3-13,16,24,29H,14-15H2,1-2H3/t24-/m1/s1
InChIKeyVCEZISNTMQRMGQ-XMMPIXPASA-N
MW433.48 g/mol
LogP4.94
Rot. Bonds7

About (2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one

(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one (PubChem CID 94073057) has the molecular formula C26H24FNO4 and a molecular weight of 433.48 g/mol. Its IUPAC name is (2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one
PubChem CID94073057
Molecular FormulaC26H24FNO4
Molecular Weight433.48 g/mol
Exact Mass433.17
IUPAC Name(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one
SMILESCOc1ccc(CCN2C(=O)C(O)=C(c3ccccc3)[C@H]2c2ccccc2F)cc1OC
InChIInChI=1S/C26H24FNO4/c1-31-21-13-12-17(16-22(21)32-2)14-15-28-24(19-10-6-7-11-20(19)27)23(25(29)26(28)30)18-8-4-3-5-9-18/h3-13,16,24,29H,14-15H2,1-2H3/t24-/m1/s1
InChIKeyVCEZISNTMQRMGQ-XMMPIXPASA-N
XLogP4.94
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one?
The IUPAC name of (2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one (CID 94073057) is (2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one?
The canonical SMILES for (2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one is COc1ccc(CCN2C(=O)C(O)=C(c3ccccc3)[C@H]2c2ccccc2F)cc1OC.
What is the InChIKey of (2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one?
The InChIKey is VCEZISNTMQRMGQ-XMMPIXPASA-N. The full InChI is InChI=1S/C26H24FNO4/c1-31-21-13-12-17(16-22(21)32-2)14-15-28-24(19-10-6-7-11-20(19)27)23(25(29)26(28)30)18-8-4-3-5-9-18/h3-13,16,24,29H,14-15H2,1-2H3/t24-/m1/s1.
What are the key properties of (2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one?
(2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one has a molecular weight of 433.48 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-(2-fluorophenyl)-4-hydroxy-3-phenyl-2H-pyrrol-5-one is sourced from PubChem (CID 94073057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).