4-ethoxy-2-[(4-hydroxy-2-methylphenyl)methyl]-1-(5-methyl-2H-pyrrol-3-yl)butan-1-one

C19H25NO3 — CID 157113371

IUPAC4-ethoxy-2-[(4-hydroxy-2-methylphenyl)methyl]-1-(5-methyl-2H-pyrrol-3-yl)butan-1-one
SMILESCCOCCC(Cc1ccc(O)cc1C)C(=O)C1=CC(C)=NC1
InChIInChI=1S/C19H25NO3/c1-4-23-8-7-16(19(22)17-10-14(3)20-12-17)11-15-5-6-18(21)9-13(15)2/h5-6,9-10,16,21H,4,7-8,11-12H2,1-3H3
InChIKeyAHAFWXLHAVZLJQ-UHFFFAOYSA-N
MW315.41 g/mol
LogP3.26
Rot. Bonds8

About 4-ethoxy-2-[(4-hydroxy-2-methylphenyl)methyl]-1-(5-methyl-2H-pyrrol-3-yl)butan-1-one

4-ethoxy-2-[(4-hydroxy-2-methylphenyl)methyl]-1-(5-methyl-2H-pyrrol-3-yl)butan-1-one (PubChem CID 157113371) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is 4-ethoxy-2-[(4-hydroxy-2-methylphenyl)methyl]-1-(5-methyl-2H-pyrrol-3-yl)butan-1-one.

Molecular Properties

Compound Name4-ethoxy-2-[(4-hydroxy-2-methylphenyl)methyl]-1-(5-methyl-2H-pyrrol-3-yl)butan-1-one
PubChem CID157113371
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name4-ethoxy-2-[(4-hydroxy-2-methylphenyl)methyl]-1-(5-methyl-2H-pyrrol-3-yl)butan-1-one
SMILESCCOCCC(Cc1ccc(O)cc1C)C(=O)C1=CC(C)=NC1
InChIInChI=1S/C19H25NO3/c1-4-23-8-7-16(19(22)17-10-14(3)20-12-17)11-15-5-6-18(21)9-13(15)2/h5-6,9-10,16,21H,4,7-8,11-12H2,1-3H3
InChIKeyAHAFWXLHAVZLJQ-UHFFFAOYSA-N
XLogP3.26
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-2-[(4-hydroxy-2-methylphenyl)methyl]butanoate
CID 129390937
methyl (2S)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 20846170
methyl (2R)-2-amino-3-(4-hydroxy-2-methylphenyl)propanoate
CID 15730454
methyl (2S)-2-acetamido-3-(4-hydroxy-2-methylphenyl)propanoate
CID 57148756
3-[(4-fluoro-2-methylphenyl)methyl]-5-hydroxypentan-2-one
CID 103344079
2-[2-(ethoxymethyl)-4-hydroxyphenyl]acetic acid
CID 141078685
4-(2-ethoxyprop-2-enyl)-3-methylphenol
CID 141087727
3,4-bis(ethoxymethyl)phenol
CID 175162905
5-ethoxy-1-(4-fluoro-2-methylphenyl)-N-methylpentan-2-amine
CID 105188238
4-(ethylsulfonylmethyl)-3-methylphenol
CID 117219414
ethyl 2-bromo-3-(4-bromo-2-methylphenyl)propanoate
CID 83197105
ethyl 3-(4-fluoro-2-methylphenyl)-2-hydroxypropanoate
CID 114346916

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-[(4-hydroxy-2-methylphenyl)methyl]-1-(5-methyl-2H-pyrrol-3-yl)butan-1-one?
The IUPAC name of 4-ethoxy-2-[(4-hydroxy-2-methylphenyl)methyl]-1-(5-methyl-2H-pyrrol-3-yl)butan-1-one (CID 157113371) is 4-ethoxy-2-[(4-hydroxy-2-methylphenyl)methyl]-1-(5-methyl-2H-pyrrol-3-yl)butan-1-one.
What is the SMILES notation for 4-ethoxy-2-[(4-hydroxy-2-methylphenyl)methyl]-1-(5-methyl-2H-pyrrol-3-yl)butan-1-one?
The canonical SMILES for 4-ethoxy-2-[(4-hydroxy-2-methylphenyl)methyl]-1-(5-methyl-2H-pyrrol-3-yl)butan-1-one is CCOCCC(Cc1ccc(O)cc1C)C(=O)C1=CC(C)=NC1.
What is the InChIKey of 4-ethoxy-2-[(4-hydroxy-2-methylphenyl)methyl]-1-(5-methyl-2H-pyrrol-3-yl)butan-1-one?
The InChIKey is AHAFWXLHAVZLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3/c1-4-23-8-7-16(19(22)17-10-14(3)20-12-17)11-15-5-6-18(21)9-13(15)2/h5-6,9-10,16,21H,4,7-8,11-12H2,1-3H3.
What are the key properties of 4-ethoxy-2-[(4-hydroxy-2-methylphenyl)methyl]-1-(5-methyl-2H-pyrrol-3-yl)butan-1-one?
4-ethoxy-2-[(4-hydroxy-2-methylphenyl)methyl]-1-(5-methyl-2H-pyrrol-3-yl)butan-1-one has a molecular weight of 315.41 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-[(4-hydroxy-2-methylphenyl)methyl]-1-(5-methyl-2H-pyrrol-3-yl)butan-1-one is sourced from PubChem (CID 157113371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).