1-[1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-one

C16H19NO2 — CID 79105455

IUPAC1-[1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-one
SMILESCCCC(=O)c1ccn(Cc2cccc(OC)c2)c1
InChIInChI=1S/C16H19NO2/c1-3-5-16(18)14-8-9-17(12-14)11-13-6-4-7-15(10-13)19-2/h4,6-10,12H,3,5,11H2,1-2H3
InChIKeyPHCIPWPYRGNDGC-UHFFFAOYSA-N
MW257.33 g/mol
LogP3.53
Rot. Bonds6

About 1-[1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-one

1-[1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-one (PubChem CID 79105455) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is 1-[1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-one.

Molecular Properties

Compound Name1-[1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-one
PubChem CID79105455
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name1-[1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-one
SMILESCCCC(=O)c1ccn(Cc2cccc(OC)c2)c1
InChIInChI=1S/C16H19NO2/c1-3-5-16(18)14-8-9-17(12-14)11-13-6-4-7-15(10-13)19-2/h4,6-10,12H,3,5,11H2,1-2H3
InChIKeyPHCIPWPYRGNDGC-UHFFFAOYSA-N
XLogP3.53
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3-methoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103341
3-(3-methoxyphenyl)-1-(1-methylpyrrol-3-yl)propan-1-one
CID 95456132
[1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]methanamine
CID 66408417
1-[1-[(3-bromo-4-methoxyphenyl)methyl]pyrrol-3-yl]propan-1-one
CID 79098854
2-[3-[[3-(4-methylbenzoyl)pyrrol-1-yl]methyl]phenoxy]acetic acid
CID 71194675
2-(3-methoxyphenyl)-1-(2-propylpyrazol-3-yl)ethanone
CID 63976549
1-(3-methoxyphenyl)heptan-4-one
CID 64502649
N-[1-[(3-methoxyphenyl)methyl]pyrazol-4-yl]butanamide
CID 19410275
1-(2,6-dimethylphenyl)-3-(3-methoxyphenyl)propan-1-one
CID 24725838
1-(3-methoxyphenyl)tetradecan-1-one
CID 146007363
1-ethyl-3-[(3-methoxyphenyl)methyl]imidazol-2-one
CID 116624332
1-[(3,4-dimethoxyphenyl)methyl]pyrrole-3-carboxylic acid
CID 79103442

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-one?
The IUPAC name of 1-[1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-one (CID 79105455) is 1-[1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-one.
What is the SMILES notation for 1-[1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-one?
The canonical SMILES for 1-[1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-one is CCCC(=O)c1ccn(Cc2cccc(OC)c2)c1.
What is the InChIKey of 1-[1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-one?
The InChIKey is PHCIPWPYRGNDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO2/c1-3-5-16(18)14-8-9-17(12-14)11-13-6-4-7-15(10-13)19-2/h4,6-10,12H,3,5,11H2,1-2H3.
What are the key properties of 1-[1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-one?
1-[1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-one has a molecular weight of 257.33 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3-methoxyphenyl)methyl]pyrrol-3-yl]butan-1-one is sourced from PubChem (CID 79105455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).