1-pyrrol-1-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one

C16H19NO4 — CID 50994067

IUPAC1-pyrrol-1-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)n2cccc2)cc(OC)c1OC
InChIInChI=1S/C16H19NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h4-5,8-11H,6-7H2,1-3H3
InChIKeyOEPMYHLWGJDONN-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.79
Rot. Bonds6

About 1-pyrrol-1-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one

1-pyrrol-1-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one (PubChem CID 50994067) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-pyrrol-1-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-pyrrol-1-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one
PubChem CID50994067
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name1-pyrrol-1-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one
SMILESCOc1cc(CCC(=O)n2cccc2)cc(OC)c1OC
InChIInChI=1S/C16H19NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h4-5,8-11H,6-7H2,1-3H3
InChIKeyOEPMYHLWGJDONN-UHFFFAOYSA-N
XLogP2.79
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-pyrrol-1-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The IUPAC name of 1-pyrrol-1-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one (CID 50994067) is 1-pyrrol-1-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one.
What is the SMILES notation for 1-pyrrol-1-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The canonical SMILES for 1-pyrrol-1-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one is COc1cc(CCC(=O)n2cccc2)cc(OC)c1OC.
What is the InChIKey of 1-pyrrol-1-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one?
The InChIKey is OEPMYHLWGJDONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO4/c1-19-13-10-12(11-14(20-2)16(13)21-3)6-7-15(18)17-8-4-5-9-17/h4-5,8-11H,6-7H2,1-3H3.
What are the key properties of 1-pyrrol-1-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one?
1-pyrrol-1-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one has a molecular weight of 289.33 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pyrrol-1-yl-3-(3,4,5-trimethoxyphenyl)propan-1-one is sourced from PubChem (CID 50994067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).