(2S)-2-(2-ethoxyphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one

C27H27NO5 — CID 94071875

IUPAC(2S)-2-(2-ethoxyphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
SMILESCCOc1ccccc1[C@H]1C(c2ccc(OC)cc2)=C(O)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C27H27NO5/c1-4-33-23-8-6-5-7-22(23)25-24(19-11-15-21(32-3)16-12-19)26(29)27(30)28(25)17-18-9-13-20(31-2)14-10-18/h5-16,25,29H,4,17H2,1-3H3/t25-/m0/s1
InChIKeyAUOVRCQVCXSZDW-VWLOTQADSA-N
MW445.52 g/mol
LogP5.16
Rot. Bonds8

About (2S)-2-(2-ethoxyphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one

(2S)-2-(2-ethoxyphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one (PubChem CID 94071875) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is (2S)-2-(2-ethoxyphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-2-(2-ethoxyphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
PubChem CID94071875
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name(2S)-2-(2-ethoxyphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
SMILESCCOc1ccccc1[C@H]1C(c2ccc(OC)cc2)=C(O)C(=O)N1Cc1ccc(OC)cc1
InChIInChI=1S/C27H27NO5/c1-4-33-23-8-6-5-7-22(23)25-24(19-11-15-21(32-3)16-12-19)26(29)27(30)28(25)17-18-9-13-20(31-2)14-10-18/h5-16,25,29H,4,17H2,1-3H3/t25-/m0/s1
InChIKeyAUOVRCQVCXSZDW-VWLOTQADSA-N
XLogP5.16
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(4-chlorophenyl)-2-(2-fluorophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 50743717
(2R)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-phenyl-2H-pyrrol-5-one
CID 94072850
(2R)-2-(2-fluorophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 94071792
2-(4-ethylphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 50774223
(2S)-3-(4-chlorophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-phenyl-2H-pyrrol-5-one
CID 94071913
(2R)-2-(2-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 51982056
(2S)-2-(2-fluorophenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2H-pyrrol-5-one
CID 51982049
(2S)-2-(4-ethylphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one
CID 94072923
1-[(4-fluorophenyl)methyl]-4-hydroxy-3-(4-methoxyphenyl)-2-(4-methylphenyl)-2H-pyrrol-5-one
CID 50774227
(2R)-2-(4-fluorophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 94072858
1-(1,3-benzodioxol-5-ylmethyl)-2-(2-bromophenyl)-4-hydroxy-3-(4-methoxyphenyl)-2H-pyrrol-5-one
CID 50774033
(2S)-4-hydroxy-3-(4-methoxyphenyl)-1-[(3-methoxyphenyl)methyl]-2-phenyl-2H-pyrrol-5-one
CID 94072929

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(2-ethoxyphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one?
The IUPAC name of (2S)-2-(2-ethoxyphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one (CID 94071875) is (2S)-2-(2-ethoxyphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-2-(2-ethoxyphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one?
The canonical SMILES for (2S)-2-(2-ethoxyphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one is CCOc1ccccc1[C@H]1C(c2ccc(OC)cc2)=C(O)C(=O)N1Cc1ccc(OC)cc1.
What is the InChIKey of (2S)-2-(2-ethoxyphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one?
The InChIKey is AUOVRCQVCXSZDW-VWLOTQADSA-N. The full InChI is InChI=1S/C27H27NO5/c1-4-33-23-8-6-5-7-22(23)25-24(19-11-15-21(32-3)16-12-19)26(29)27(30)28(25)17-18-9-13-20(31-2)14-10-18/h5-16,25,29H,4,17H2,1-3H3/t25-/m0/s1.
What are the key properties of (2S)-2-(2-ethoxyphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one?
(2S)-2-(2-ethoxyphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one has a molecular weight of 445.52 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(2-ethoxyphenyl)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2H-pyrrol-5-one is sourced from PubChem (CID 94071875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).