1-[4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]phenyl]propan-1-one

C24H25NO3 — CID 7788187

IUPAC1-[4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(=O)c2cc(C)n(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C24H25NO3/c1-4-23(26)20-10-12-21(13-11-20)28-16-24(27)22-14-17(2)25(18(22)3)15-19-8-6-5-7-9-19/h5-14H,4,15-16H2,1-3H3
InChIKeyHYVBHGWTXIPNQB-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.01
Rot. Bonds8

About 1-[4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]phenyl]propan-1-one

1-[4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]phenyl]propan-1-one (PubChem CID 7788187) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 1-[4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]phenyl]propan-1-one
PubChem CID7788187
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name1-[4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]phenyl]propan-1-one
SMILESCCC(=O)c1ccc(OCC(=O)c2cc(C)n(Cc3ccccc3)c2C)cc1
InChIInChI=1S/C24H25NO3/c1-4-23(26)20-10-12-21(13-11-20)28-16-24(27)22-14-17(2)25(18(22)3)15-19-8-6-5-7-9-19/h5-14H,4,15-16H2,1-3H3
InChIKeyHYVBHGWTXIPNQB-UHFFFAOYSA-N
XLogP5.01
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(4-methoxyphenoxy)acetate
CID 7846817
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2,3,5,6-tetrafluorophenoxy)ethanone
CID 7467709
2-(4-acetylphenoxy)-1-(2,5-dimethyl-1-propylpyrrol-3-yl)ethanone
CID 112781190
1-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-(2-nitrophenoxy)ethanone
CID 7503789
4-[2-[1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrol-3-yl]-2-oxoethoxy]benzonitrile
CID 7818560
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-phenylbutanoate
CID 16504398
ethyl 1-benzyl-2,5-dimethylpyrrole-3-carboxylate
CID 661090
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] pyridine-2-carboxylate
CID 7477490
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 3-chlorobenzoate
CID 7860046
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2,4-dimethoxybenzoate
CID 7726496
methyl 4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]-3-nitrobenzoate
CID 30123040
[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethyl] 2-(2-methoxyphenoxy)acetate
CID 7854113

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]phenyl]propan-1-one?
The IUPAC name of 1-[4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]phenyl]propan-1-one (CID 7788187) is 1-[4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]phenyl]propan-1-one.
What is the SMILES notation for 1-[4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]phenyl]propan-1-one?
The canonical SMILES for 1-[4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]phenyl]propan-1-one is CCC(=O)c1ccc(OCC(=O)c2cc(C)n(Cc3ccccc3)c2C)cc1.
What is the InChIKey of 1-[4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]phenyl]propan-1-one?
The InChIKey is HYVBHGWTXIPNQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3/c1-4-23(26)20-10-12-21(13-11-20)28-16-24(27)22-14-17(2)25(18(22)3)15-19-8-6-5-7-9-19/h5-14H,4,15-16H2,1-3H3.
What are the key properties of 1-[4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]phenyl]propan-1-one?
1-[4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]phenyl]propan-1-one has a molecular weight of 375.47 g/mol, XLogP of 5.01, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-(1-benzyl-2,5-dimethylpyrrol-3-yl)-2-oxoethoxy]phenyl]propan-1-one is sourced from PubChem (CID 7788187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).