methyl 2-[4-acetyl-2-hydroxy-1-(4-methylphenyl)-3-oxo-5-phenylpyrrol-2-yl]acetate

C22H21NO5 — CID 133065019

IUPACmethyl 2-[4-acetyl-2-hydroxy-1-(4-methylphenyl)-3-oxo-5-phenylpyrrol-2-yl]acetate
SMILESCOC(=O)CC1(O)C(=O)C(C(C)=O)=C(c2ccccc2)N1c1ccc(C)cc1
InChIInChI=1S/C22H21NO5/c1-14-9-11-17(12-10-14)23-20(16-7-5-4-6-8-16)19(15(2)24)21(26)22(23,27)13-18(25)28-3/h4-12,27H,13H2,1-3H3
InChIKeyJAJXBRBVYVBQTP-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.64
Rot. Bonds5

About methyl 2-[4-acetyl-2-hydroxy-1-(4-methylphenyl)-3-oxo-5-phenylpyrrol-2-yl]acetate

methyl 2-[4-acetyl-2-hydroxy-1-(4-methylphenyl)-3-oxo-5-phenylpyrrol-2-yl]acetate (PubChem CID 133065019) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is methyl 2-[4-acetyl-2-hydroxy-1-(4-methylphenyl)-3-oxo-5-phenylpyrrol-2-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-acetyl-2-hydroxy-1-(4-methylphenyl)-3-oxo-5-phenylpyrrol-2-yl]acetate
PubChem CID133065019
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Namemethyl 2-[4-acetyl-2-hydroxy-1-(4-methylphenyl)-3-oxo-5-phenylpyrrol-2-yl]acetate
SMILESCOC(=O)CC1(O)C(=O)C(C(C)=O)=C(c2ccccc2)N1c1ccc(C)cc1
InChIInChI=1S/C22H21NO5/c1-14-9-11-17(12-10-14)23-20(16-7-5-4-6-8-16)19(15(2)24)21(26)22(23,27)13-18(25)28-3/h4-12,27H,13H2,1-3H3
InChIKeyJAJXBRBVYVBQTP-UHFFFAOYSA-N
XLogP2.64
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-hydroxy-1-(4-methylphenyl)-3-oxo-5-phenylpyrrol-2-yl]acetate
CID 14272789
methyl 2-[(2R)-1-(4-acetylphenyl)-5-(4-chlorophenyl)-2-hydroxy-3-oxopyrrol-2-yl]acetate
CID 27059603
methyl 2-[(2S)-2-hydroxy-1,5-bis(4-methoxyphenyl)-3-oxopyrrol-2-yl]acetate
CID 40541278
methyl 2-[1-(2-amino-4,5-dimethylphenyl)-2-hydroxy-4-(4-methoxybenzoyl)-5-(4-methoxyphenyl)-3-oxopyrrol-2-yl]acetate
CID 12997025
5-hydroxy-1-(4-methylphenyl)-3,5-diphenylpyrrol-2-one
CID 72546126
dimethyl 4-(2-methoxy-2-oxoethyl)-1-(4-methylphenyl)-5-phenylpyrrole-2,3-dicarboxylate
CID 102138310
methyl 3-[4-(4-phenylphenyl)phenyl]propanoate
CID 69206363
ethyl acetate;1-methyl-4-phenylbenzene
CID 54016895
3-(4-methylphenoxy)-N-(4-phenylphenyl)propanamide
CID 18276176
3-acetyl-4-methyl-2,5-diphenylcyclopenta-2,4-dien-1-one
CID 14170822
ethane;methyl 2-[1-(4-methylphenyl)cyclopropyl]acetate
CID 144672012
methyl 2-(2-hydroxy-5-phenylphenyl)acetate
CID 174533369

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-acetyl-2-hydroxy-1-(4-methylphenyl)-3-oxo-5-phenylpyrrol-2-yl]acetate?
The IUPAC name of methyl 2-[4-acetyl-2-hydroxy-1-(4-methylphenyl)-3-oxo-5-phenylpyrrol-2-yl]acetate (CID 133065019) is methyl 2-[4-acetyl-2-hydroxy-1-(4-methylphenyl)-3-oxo-5-phenylpyrrol-2-yl]acetate.
What is the SMILES notation for methyl 2-[4-acetyl-2-hydroxy-1-(4-methylphenyl)-3-oxo-5-phenylpyrrol-2-yl]acetate?
The canonical SMILES for methyl 2-[4-acetyl-2-hydroxy-1-(4-methylphenyl)-3-oxo-5-phenylpyrrol-2-yl]acetate is COC(=O)CC1(O)C(=O)C(C(C)=O)=C(c2ccccc2)N1c1ccc(C)cc1.
What is the InChIKey of methyl 2-[4-acetyl-2-hydroxy-1-(4-methylphenyl)-3-oxo-5-phenylpyrrol-2-yl]acetate?
The InChIKey is JAJXBRBVYVBQTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-14-9-11-17(12-10-14)23-20(16-7-5-4-6-8-16)19(15(2)24)21(26)22(23,27)13-18(25)28-3/h4-12,27H,13H2,1-3H3.
What are the key properties of methyl 2-[4-acetyl-2-hydroxy-1-(4-methylphenyl)-3-oxo-5-phenylpyrrol-2-yl]acetate?
methyl 2-[4-acetyl-2-hydroxy-1-(4-methylphenyl)-3-oxo-5-phenylpyrrol-2-yl]acetate has a molecular weight of 379.41 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-acetyl-2-hydroxy-1-(4-methylphenyl)-3-oxo-5-phenylpyrrol-2-yl]acetate is sourced from PubChem (CID 133065019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).