3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

C19H22N2O4 — CID 2998577

IUPAC3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCOCC(C)n1c(C)cc(C(=O)Cn2c(=O)oc3ccccc32)c1C
InChIInChI=1S/C19H22N2O4/c1-12-9-15(14(3)21(12)13(2)11-24-4)17(22)10-20-16-7-5-6-8-18(16)25-19(20)23/h5-9,13H,10-11H2,1-4H3
InChIKeyGEMQWBBYPZCCHZ-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.10
Rot. Bonds6

About 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-benzoxazol-2-one

3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (PubChem CID 2998577) has the molecular formula C19H22N2O4 and a molecular weight of 342.40 g/mol. Its IUPAC name is 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
PubChem CID2998577
Molecular FormulaC19H22N2O4
Molecular Weight342.40 g/mol
Exact Mass342.16
IUPAC Name3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-benzoxazol-2-one
SMILESCOCC(C)n1c(C)cc(C(=O)Cn2c(=O)oc3ccccc32)c1C
InChIInChI=1S/C19H22N2O4/c1-12-9-15(14(3)21(12)13(2)11-24-4)17(22)10-20-16-7-5-6-8-18(16)25-19(20)23/h5-9,13H,10-11H2,1-4H3
InChIKeyGEMQWBBYPZCCHZ-UHFFFAOYSA-N
XLogP3.10
TPSA66.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-benzoxazol-2-one with MolForge

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Related Compounds

1-(2-methoxyphenyl)-2,5-dimethyl-1H-pyrrole-3-carbaldehyde
CID 1121197
ethyl 2,4-dimethyl-5-[2-(2-oxo-1,3-benzoxazol-3-yl)acetyl]-1H-pyrrole-3-carboxylate
CID 2388578
3-[2-(2-methyl-1H-indol-3-yl)-2-oxoethyl]-1,3-benzoxazol-2-one
CID 2470039
2-(1,3-Benzoxazol-2-ylsulfanyl)-1-[1-(2-methoxyethyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 2620910
2-(1,3-Benzoxazol-2-ylthio)-1-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)ethanone
CID 2620914
2-[2-[1-(4-Methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]isoindole-1,3-dione
CID 4804971
Benzoxazolium, 3-ethyl-2-(2-(1-ethyl-2,5-dimethyl-1H-pyrrol-3-yl)ethenyl)-, chloride (1:1)
CID 112615
[2-(2-Methoxyanilino)-2-oxoethyl] 1-cyclopropyl-2,5-dimethylpyrrole-3-carboxylate
CID 8672501
1-[4-Acetyl-1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]ethanone
CID 804348
1-[1-(4-Methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-2-morpholin-4-ylethan-1-one
CID 706023
1-{1-[2-(4-methoxyphenyl)ethyl]-2,5-dimethyl-1H-pyrrol-3-yl}-2-(4-morpholinyl)ethanone
CID 1536790
N-[2-[2-[2,5-dimethyl-1-(oxolan-2-ylmethyl)pyrrol-3-yl]-2-oxoethoxy]phenyl]acetamide
CID 4675996

Frequently Asked Questions

What is the IUPAC name of 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The IUPAC name of 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-benzoxazol-2-one (CID 2998577) is 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is COCC(C)n1c(C)cc(C(=O)Cn2c(=O)oc3ccccc32)c1C.
What is the InChIKey of 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
The InChIKey is GEMQWBBYPZCCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O4/c1-12-9-15(14(3)21(12)13(2)11-24-4)17(22)10-20-16-7-5-6-8-18(16)25-19(20)23/h5-9,13H,10-11H2,1-4H3.
What are the key properties of 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-benzoxazol-2-one?
3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-benzoxazol-2-one has a molecular weight of 342.40 g/mol, XLogP of 3.10, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-benzoxazol-2-one is sourced from PubChem (CID 2998577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).