1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-methoxy-4-methylphenoxy)ethanone

C19H23NO3 — CID 112786507

IUPAC1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-methoxy-4-methylphenoxy)ethanone
SMILESC=CCn1c(C)cc(C(=O)COc2ccc(C)cc2OC)c1C
InChIInChI=1S/C19H23NO3/c1-6-9-20-14(3)11-16(15(20)4)17(21)12-23-18-8-7-13(2)10-19(18)22-5/h6-8,10-11H,1,9,12H2,2-5H3
InChIKeyWOCADUVCOXQUEE-UHFFFAOYSA-N
MW313.40 g/mol
LogP3.87
Rot. Bonds7

About 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-methoxy-4-methylphenoxy)ethanone

1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-methoxy-4-methylphenoxy)ethanone (PubChem CID 112786507) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-methoxy-4-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-methoxy-4-methylphenoxy)ethanone
PubChem CID112786507
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-methoxy-4-methylphenoxy)ethanone
SMILESC=CCn1c(C)cc(C(=O)COc2ccc(C)cc2OC)c1C
InChIInChI=1S/C19H23NO3/c1-6-9-20-14(3)11-16(15(20)4)17(21)12-23-18-8-7-13(2)10-19(18)22-5/h6-8,10-11H,1,9,12H2,2-5H3
InChIKeyWOCADUVCOXQUEE-UHFFFAOYSA-N
XLogP3.87
TPSA40.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[2-methoxy-4-[(E)-prop-1-enyl]phenoxy]acetate
CID 7907799
1-(2,4-dimethylphenyl)-2-(2-methoxy-4-methylphenoxy)ethanone
CID 43413909
2-(4-acetyl-2-methoxyphenoxy)-1-[2,5-dimethyl-1-(3-methylbutyl)pyrrol-3-yl]ethanone
CID 55325776
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 3-(4-hydroxy-3-methoxyphenyl)prop-2-enoate
CID 3888130
[2-[2,5-dimethyl-1-[[(2R)-oxolan-2-yl]methyl]pyrrol-3-yl]-2-oxoethyl] 2-(2-methoxy-4-methylphenoxy)acetate
CID 7831440
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[(3,4-diethoxybenzoyl)amino]acetate
CID 4843185
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 3271623
1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]-2-(5-methyl-2-nitrophenoxy)ethanone
CID 51184943
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 4-phenoxybutanoate
CID 55304630
1-(2-methoxy-4-methylphenyl)-2-prop-2-enoxyethanone
CID 62029110
2-(2-methoxy-4-methylphenoxy)-1-(1-methylpyrrol-3-yl)ethanone
CID 43413893
[2-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-oxoethyl] 7-methylimidazo[1,2-a]pyridine-2-carboxylate
CID 40520204

Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-methoxy-4-methylphenoxy)ethanone?
The IUPAC name of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-methoxy-4-methylphenoxy)ethanone (CID 112786507) is 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-methoxy-4-methylphenoxy)ethanone.
What is the SMILES notation for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-methoxy-4-methylphenoxy)ethanone?
The canonical SMILES for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-methoxy-4-methylphenoxy)ethanone is C=CCn1c(C)cc(C(=O)COc2ccc(C)cc2OC)c1C.
What is the InChIKey of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-methoxy-4-methylphenoxy)ethanone?
The InChIKey is WOCADUVCOXQUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-6-9-20-14(3)11-16(15(20)4)17(21)12-23-18-8-7-13(2)10-19(18)22-5/h6-8,10-11H,1,9,12H2,2-5H3.
What are the key properties of 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-methoxy-4-methylphenoxy)ethanone?
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-methoxy-4-methylphenoxy)ethanone has a molecular weight of 313.40 g/mol, XLogP of 3.87, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(2-methoxy-4-methylphenoxy)ethanone is sourced from PubChem (CID 112786507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).