4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one

C31H33NO4 — CID 108713011

IUPAC4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCc1cccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2Cc2ccc(OC(C)(C)C)cc2)c1
InChIInChI=1S/C31H33NO4/c1-21-9-8-12-24(19-21)28-27(26(33)18-15-22-10-6-5-7-11-22)29(34)30(35)32(28)20-23-13-16-25(17-14-23)36-31(2,3)4/h5-14,16-17,19,28,34H,15,18,20H2,1-4H3
InChIKeyKPQNGGBHCRLBFU-UHFFFAOYSA-N
MW483.61 g/mol
LogP6.27
Rot. Bonds8

About 4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one

4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (PubChem CID 108713011) has the molecular formula C31H33NO4 and a molecular weight of 483.61 g/mol. Its IUPAC name is 4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
PubChem CID108713011
Molecular FormulaC31H33NO4
Molecular Weight483.61 g/mol
Exact Mass483.24
IUPAC Name4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
SMILESCc1cccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2Cc2ccc(OC(C)(C)C)cc2)c1
InChIInChI=1S/C31H33NO4/c1-21-9-8-12-24(19-21)28-27(26(33)18-15-22-10-6-5-7-11-22)29(34)30(35)32(28)20-23-13-16-25(17-14-23)36-31(2,3)4/h5-14,16-17,19,28,34H,15,18,20H2,1-4H3
InChIKeyKPQNGGBHCRLBFU-UHFFFAOYSA-N
XLogP6.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.61
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-benzyl-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 5056727
4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-1-[4-(trifluoromethoxy)phenyl]-2H-pyrrol-5-one
CID 108713185
4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-1-(thiophen-2-ylmethyl)-2H-pyrrol-5-one
CID 108618307
(2R)-1-benzyl-4-hydroxy-2-(4-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 981020
4-hydroxy-1-(3-methoxypropyl)-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108619786
4-hydroxy-1-[(4-methoxyphenyl)methyl]-3-(3-phenylpropanoyl)-2-pyridin-4-yl-2H-pyrrol-5-one
CID 108594177
1-[(3,4-dimethoxyphenyl)methyl]-4-hydroxy-2-(3-methoxyphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108699806
1-[3-(dimethylamino)propyl]-4-hydroxy-2-(3-methylphenyl)-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 108619873
4-hydroxy-2-(3-methylphenyl)-1-[[2-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-propanoyl-2H-pyrrol-5-one
CID 108712907
1-benzyl-2-(2,4-dimethoxyphenyl)-4-hydroxy-3-(3-phenylpropanoyl)-2H-pyrrol-5-one
CID 3599962
3-(5-chloro-7-methoxy-1-benzofuran-2-carbonyl)-4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-2H-pyrrol-5-one
CID 108713014
1-[(4-fluorophenyl)methyl]-4-hydroxy-2-(3-methylphenyl)-3-propanoyl-2H-pyrrol-5-one
CID 108585034

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The IUPAC name of 4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one (CID 108713011) is 4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one.
What is the SMILES notation for 4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The canonical SMILES for 4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is Cc1cccc(C2C(C(=O)CCc3ccccc3)=C(O)C(=O)N2Cc2ccc(OC(C)(C)C)cc2)c1.
What is the InChIKey of 4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
The InChIKey is KPQNGGBHCRLBFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33NO4/c1-21-9-8-12-24(19-21)28-27(26(33)18-15-22-10-6-5-7-11-22)29(34)30(35)32(28)20-23-13-16-25(17-14-23)36-31(2,3)4/h5-14,16-17,19,28,34H,15,18,20H2,1-4H3.
What are the key properties of 4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one?
4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one has a molecular weight of 483.61 g/mol, XLogP of 6.27, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-2-(3-methylphenyl)-1-[[4-[(2-methylpropan-2-yl)oxy]phenyl]methyl]-3-(3-phenylpropanoyl)-2H-pyrrol-5-one is sourced from PubChem (CID 108713011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).