1-[1-(4-fluorophenyl)-2-methyl-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]ethanone

C22H22FNO4 — CID 166451784

IUPAC1-[1-(4-fluorophenyl)-2-methyl-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]ethanone
SMILESCOc1cc(-c2cn(-c3ccc(F)cc3)c(C)c2C(C)=O)cc(OC)c1OC
InChIInChI=1S/C22H22FNO4/c1-13-21(14(2)25)18(12-24(13)17-8-6-16(23)7-9-17)15-10-19(26-3)22(28-5)20(11-15)27-4/h6-12H,1-5H3
InChIKeyVQWITSVYJIGNOM-UHFFFAOYSA-N
MW383.42 g/mol
LogP4.82
Rot. Bonds6

About 1-[1-(4-fluorophenyl)-2-methyl-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]ethanone

1-[1-(4-fluorophenyl)-2-methyl-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]ethanone (PubChem CID 166451784) has the molecular formula C22H22FNO4 and a molecular weight of 383.42 g/mol. Its IUPAC name is 1-[1-(4-fluorophenyl)-2-methyl-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]ethanone.

Molecular Properties

Compound Name1-[1-(4-fluorophenyl)-2-methyl-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]ethanone
PubChem CID166451784
Molecular FormulaC22H22FNO4
Molecular Weight383.42 g/mol
Exact Mass383.15
IUPAC Name1-[1-(4-fluorophenyl)-2-methyl-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]ethanone
SMILESCOc1cc(-c2cn(-c3ccc(F)cc3)c(C)c2C(C)=O)cc(OC)c1OC
InChIInChI=1S/C22H22FNO4/c1-13-21(14(2)25)18(12-24(13)17-8-6-16(23)7-9-17)15-10-19(26-3)22(28-5)20(11-15)27-4/h6-12H,1-5H3
InChIKeyVQWITSVYJIGNOM-UHFFFAOYSA-N
XLogP4.82
TPSA49.69 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.42
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 102340756
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CID 71469541
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CID 5926900
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CID 10071452
CID 10071452
CID 10343852
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CID 10381899
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CID 10405034

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-fluorophenyl)-2-methyl-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]ethanone?
The IUPAC name of 1-[1-(4-fluorophenyl)-2-methyl-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]ethanone (CID 166451784) is 1-[1-(4-fluorophenyl)-2-methyl-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]ethanone.
What is the SMILES notation for 1-[1-(4-fluorophenyl)-2-methyl-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]ethanone?
The canonical SMILES for 1-[1-(4-fluorophenyl)-2-methyl-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]ethanone is COc1cc(-c2cn(-c3ccc(F)cc3)c(C)c2C(C)=O)cc(OC)c1OC.
What is the InChIKey of 1-[1-(4-fluorophenyl)-2-methyl-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]ethanone?
The InChIKey is VQWITSVYJIGNOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FNO4/c1-13-21(14(2)25)18(12-24(13)17-8-6-16(23)7-9-17)15-10-19(26-3)22(28-5)20(11-15)27-4/h6-12H,1-5H3.
What are the key properties of 1-[1-(4-fluorophenyl)-2-methyl-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]ethanone?
1-[1-(4-fluorophenyl)-2-methyl-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]ethanone has a molecular weight of 383.42 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-fluorophenyl)-2-methyl-4-(3,4,5-trimethoxyphenyl)pyrrol-3-yl]ethanone is sourced from PubChem (CID 166451784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).