ethyl 4-acetyl-5-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate

C19H23NO4 — CID 101036410

IUPACethyl 4-acetyl-5-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Cc2cc(C)cc(C)c2O)c(C(C)=O)c1C
InChIInChI=1S/C19H23NO4/c1-6-24-19(23)17-12(4)16(13(5)21)15(20-17)9-14-8-10(2)7-11(3)18(14)22/h7-8,20,22H,6,9H2,1-5H3
InChIKeyQIAUZYZMSJBPKF-UHFFFAOYSA-N
MW329.40 g/mol
LogP3.62
Rot. Bonds5

About ethyl 4-acetyl-5-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate

ethyl 4-acetyl-5-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate (PubChem CID 101036410) has the molecular formula C19H23NO4 and a molecular weight of 329.40 g/mol. Its IUPAC name is ethyl 4-acetyl-5-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-acetyl-5-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
PubChem CID101036410
Molecular FormulaC19H23NO4
Molecular Weight329.40 g/mol
Exact Mass329.16
IUPAC Nameethyl 4-acetyl-5-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(Cc2cc(C)cc(C)c2O)c(C(C)=O)c1C
InChIInChI=1S/C19H23NO4/c1-6-24-19(23)17-12(4)16(13(5)21)15(20-17)9-14-8-10(2)7-11(3)18(14)22/h7-8,20,22H,6,9H2,1-5H3
InChIKeyQIAUZYZMSJBPKF-UHFFFAOYSA-N
XLogP3.62
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 10052698
ethyl 4-acetyl-5-(dichloromethyl)-3-methyl-1H-pyrrole-2-carboxylate
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ethyl 19-[(3-acetyl-5-ethoxycarbonyl-4-methyl-1H-pyrrol-2-yl)methyl]-13,15-dimethyl-5,7-dioxa-11,17-diazapentacyclo[10.7.0.02,10.04,8.014,18]nonadeca-1(12),2,4(8),9,13,15,18-heptaene-16-carboxylate
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2-O-ethyl 4-O-[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
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diethyl 5-[(4-hydroxybenzoyl)oxymethyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
CID 22107913
diethyl 5-[4-[3,5-bis(ethoxycarbonyl)-4-methyl-1H-pyrrol-2-yl]-4-oxobutanoyl]-3-methyl-1H-pyrrole-2,4-dicarboxylate
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ethyl 2-hydroxy-4,6-dimethylbenzoate;ethyl 2,4,6-trimethylbenzoate
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ethyl 5-[5-[4-[5-(5-ethoxycarbonyl-3,4-dimethyl-1H-pyrrol-2-yl)-3,4-dimethyl-1H-pyrrol-2-yl]-2,3-dimethyl-4-oxobutanoyl]-3,4-dimethyl-1H-pyrrol-2-yl]-3,4-dimethyl-1H-pyrrole-2-carboxylate
CID 102398462

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyl-5-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-acetyl-5-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate (CID 101036410) is ethyl 4-acetyl-5-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-acetyl-5-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-acetyl-5-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(Cc2cc(C)cc(C)c2O)c(C(C)=O)c1C.
What is the InChIKey of ethyl 4-acetyl-5-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate?
The InChIKey is QIAUZYZMSJBPKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO4/c1-6-24-19(23)17-12(4)16(13(5)21)15(20-17)9-14-8-10(2)7-11(3)18(14)22/h7-8,20,22H,6,9H2,1-5H3.
What are the key properties of ethyl 4-acetyl-5-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate?
ethyl 4-acetyl-5-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate has a molecular weight of 329.40 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyl-5-[(2-hydroxy-3,5-dimethylphenyl)methyl]-3-methyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 101036410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).