1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione

C23H27NO3 — CID 86951341

IUPAC1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)N2CCCC2c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C23H27NO3/c1-16-13-17(2)15-19(14-16)21-5-4-12-24(21)23(26)11-10-22(25)18-6-8-20(27-3)9-7-18/h6-9,13-15,21H,4-5,10-12H2,1-3H3
InChIKeyCBPXNQPBWZGLFT-UHFFFAOYSA-N
MW365.47 g/mol
LogP4.64
Rot. Bonds6

About 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione

1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione (PubChem CID 86951341) has the molecular formula C23H27NO3 and a molecular weight of 365.47 g/mol. Its IUPAC name is 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
PubChem CID86951341
Molecular FormulaC23H27NO3
Molecular Weight365.47 g/mol
Exact Mass365.20
IUPAC Name1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)N2CCCC2c2cc(C)cc(C)c2)cc1
InChIInChI=1S/C23H27NO3/c1-16-13-17(2)15-19(14-16)21-5-4-12-24(21)23(26)11-10-22(25)18-6-8-20(27-3)9-7-18/h6-9,13-15,21H,4-5,10-12H2,1-3H3
InChIKeyCBPXNQPBWZGLFT-UHFFFAOYSA-N
XLogP4.64
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.47
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
CID 51254000
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 51255954
1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione
CID 86920444
1-(4-bromophenyl)-4-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1,4-dione
CID 26818220
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 176931580
[(2S)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-(4-methylphenyl)methanone
CID 26663793
5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 60953629
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 86951408
2-(4-acetylphenoxy)-1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 25490827
6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one
CID 60936893
1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
3-(3,4-difluorophenyl)-1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]propan-1-one
CID 86951491

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione (CID 86951341) is 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione is COc1ccc(C(=O)CCC(=O)N2CCCC2c2cc(C)cc(C)c2)cc1.
What is the InChIKey of 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione?
The InChIKey is CBPXNQPBWZGLFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO3/c1-16-13-17(2)15-19(14-16)21-5-4-12-24(21)23(26)11-10-22(25)18-6-8-20(27-3)9-7-18/h6-9,13-15,21H,4-5,10-12H2,1-3H3.
What are the key properties of 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione?
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione has a molecular weight of 365.47 g/mol, XLogP of 4.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 86951341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).