1-[1-(3-cyclopropyloxy-2-hydroxyphenyl)-4-ethenyl-2,5-dimethylpyrrol-3-yl]ethanone

C19H21NO3 — CID 166126558

IUPAC1-[1-(3-cyclopropyloxy-2-hydroxyphenyl)-4-ethenyl-2,5-dimethylpyrrol-3-yl]ethanone
SMILESC=Cc1c(C(C)=O)c(C)n(-c2cccc(OC3CC3)c2O)c1C
InChIInChI=1S/C19H21NO3/c1-5-15-11(2)20(12(3)18(15)13(4)21)16-7-6-8-17(19(16)22)23-14-9-10-14/h5-8,14,22H,1,9-10H2,2-4H3
InChIKeyZRRFYUPCHWORIY-UHFFFAOYSA-N
MW311.38 g/mol
LogP4.19
Rot. Bonds5

About 1-[1-(3-cyclopropyloxy-2-hydroxyphenyl)-4-ethenyl-2,5-dimethylpyrrol-3-yl]ethanone

1-[1-(3-cyclopropyloxy-2-hydroxyphenyl)-4-ethenyl-2,5-dimethylpyrrol-3-yl]ethanone (PubChem CID 166126558) has the molecular formula C19H21NO3 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-[1-(3-cyclopropyloxy-2-hydroxyphenyl)-4-ethenyl-2,5-dimethylpyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(3-cyclopropyloxy-2-hydroxyphenyl)-4-ethenyl-2,5-dimethylpyrrol-3-yl]ethanone
PubChem CID166126558
Molecular FormulaC19H21NO3
Molecular Weight311.38 g/mol
Exact Mass311.15
IUPAC Name1-[1-(3-cyclopropyloxy-2-hydroxyphenyl)-4-ethenyl-2,5-dimethylpyrrol-3-yl]ethanone
SMILESC=Cc1c(C(C)=O)c(C)n(-c2cccc(OC3CC3)c2O)c1C
InChIInChI=1S/C19H21NO3/c1-5-15-11(2)20(12(3)18(15)13(4)21)16-7-6-8-17(19(16)22)23-14-9-10-14/h5-8,14,22H,1,9-10H2,2-4H3
InChIKeyZRRFYUPCHWORIY-UHFFFAOYSA-N
XLogP4.19
TPSA51.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3-cyclopropyloxy-2-hydroxyphenyl)-4-ethenyl-2,5-dimethylpyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-(3-cyclopropyloxy-2-hydroxyphenyl)-4-ethenyl-2,5-dimethylpyrrol-3-yl]ethanone (CID 166126558) is 1-[1-(3-cyclopropyloxy-2-hydroxyphenyl)-4-ethenyl-2,5-dimethylpyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(3-cyclopropyloxy-2-hydroxyphenyl)-4-ethenyl-2,5-dimethylpyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-(3-cyclopropyloxy-2-hydroxyphenyl)-4-ethenyl-2,5-dimethylpyrrol-3-yl]ethanone is C=Cc1c(C(C)=O)c(C)n(-c2cccc(OC3CC3)c2O)c1C.
What is the InChIKey of 1-[1-(3-cyclopropyloxy-2-hydroxyphenyl)-4-ethenyl-2,5-dimethylpyrrol-3-yl]ethanone?
The InChIKey is ZRRFYUPCHWORIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3/c1-5-15-11(2)20(12(3)18(15)13(4)21)16-7-6-8-17(19(16)22)23-14-9-10-14/h5-8,14,22H,1,9-10H2,2-4H3.
What are the key properties of 1-[1-(3-cyclopropyloxy-2-hydroxyphenyl)-4-ethenyl-2,5-dimethylpyrrol-3-yl]ethanone?
1-[1-(3-cyclopropyloxy-2-hydroxyphenyl)-4-ethenyl-2,5-dimethylpyrrol-3-yl]ethanone has a molecular weight of 311.38 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3-cyclopropyloxy-2-hydroxyphenyl)-4-ethenyl-2,5-dimethylpyrrol-3-yl]ethanone is sourced from PubChem (CID 166126558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).