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

C28H29NO3 — CID 94072869

IUPAC(2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(CN2C(=O)C(O)=C(c3ccc(C)cc3)[C@@H]2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C28H29NO3/c1-18(2)21-11-13-23(14-12-21)26-25(22-9-5-19(3)6-10-22)27(30)28(31)29(26)17-20-7-15-24(32-4)16-8-20/h5-16,18,26,30H,17H2,1-4H3/t26-/m0/s1
InChIKeyFOARJCBKELRYME-SANMLTNESA-N
MW427.54 g/mol
LogP6.18
Rot. Bonds6

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

(2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (PubChem CID 94072869) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is (2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name(2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
PubChem CID94072869
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Name(2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
SMILESCOc1ccc(CN2C(=O)C(O)=C(c3ccc(C)cc3)[C@@H]2c2ccc(C(C)C)cc2)cc1
InChIInChI=1S/C28H29NO3/c1-18(2)21-11-13-23(14-12-21)26-25(22-9-5-19(3)6-10-22)27(30)28(31)29(26)17-20-7-15-24(32-4)16-8-20/h5-16,18,26,30H,17H2,1-4H3/t26-/m0/s1
InChIKeyFOARJCBKELRYME-SANMLTNESA-N
XLogP6.18
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 56.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-4-hydroxy-1-[(4-methylphenyl)methyl]-3-phenyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 51982033
(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
(2R)-4-hydroxy-3-(4-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-phenyl-2H-pyrrol-5-one
CID 94072850
(2S)-3-(4-chlorophenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-2-phenyl-2H-pyrrol-5-one
CID 94071913
(2S)-1-benzyl-4-hydroxy-3-phenyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 51981984
(2S)-1-[(4-chlorophenyl)methyl]-4-hydroxy-3-phenyl-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one
CID 94073303
2-(4-ethylphenyl)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 50774223
(2R)-2-(4-chlorophenyl)-4-hydroxy-1-[(3-methoxyphenyl)methyl]-3-(4-methylphenyl)-2H-pyrrol-5-one
CID 94072938
(2S)-2-(4-fluorophenyl)-4-hydroxy-3-(4-methylphenyl)-1-[(4-methylphenyl)methyl]-2H-pyrrol-5-one
CID 94072901
2-[4-(difluoromethoxy)phenyl]-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-phenyl-2H-pyrrol-5-one
CID 50743703

Frequently Asked Questions

What is the IUPAC name of (2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The IUPAC name of (2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one (CID 94072869) is (2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one.
What is the SMILES notation for (2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The canonical SMILES for (2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is COc1ccc(CN2C(=O)C(O)=C(c3ccc(C)cc3)[C@@H]2c2ccc(C(C)C)cc2)cc1.
What is the InChIKey of (2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
The InChIKey is FOARJCBKELRYME-SANMLTNESA-N. The full InChI is InChI=1S/C28H29NO3/c1-18(2)21-11-13-23(14-12-21)26-25(22-9-5-19(3)6-10-22)27(30)28(31)29(26)17-20-7-15-24(32-4)16-8-20/h5-16,18,26,30H,17H2,1-4H3/t26-/m0/s1.
What are the key properties of (2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one?
(2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one has a molecular weight of 427.54 g/mol, XLogP of 6.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(4-methylphenyl)-2-(4-propan-2-ylphenyl)-2H-pyrrol-5-one is sourced from PubChem (CID 94072869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).