1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione

C23H27NO4 — CID 51255954

IUPAC1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCOc1ccc(C2CCCN2C(=O)CCC(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C23H27NO4/c1-16-6-8-17(9-7-16)21(25)12-13-23(26)24-14-4-5-20(24)19-11-10-18(27-2)15-22(19)28-3/h6-11,15,20H,4-5,12-14H2,1-3H3
InChIKeyOMYQGBQCZVJPEX-UHFFFAOYSA-N
MW381.47 g/mol
LogP4.34
Rot. Bonds7

About 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione

1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione (PubChem CID 51255954) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
PubChem CID51255954
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCOc1ccc(C2CCCN2C(=O)CCC(=O)c2ccc(C)cc2)c(OC)c1
InChIInChI=1S/C23H27NO4/c1-16-6-8-17(9-7-16)21(25)12-13-23(26)24-14-4-5-20(24)19-11-10-18(27-2)15-22(19)28-3/h6-11,15,20H,4-5,12-14H2,1-3H3
InChIKeyOMYQGBQCZVJPEX-UHFFFAOYSA-N
XLogP4.34
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(4-bromophenyl)-4-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]butane-1,4-dione
CID 26818220
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)propan-1-one
CID 124879737
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 86951341
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one
CID 119693379
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3,4-dimethylphenoxy)propan-1-one
CID 55565941
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
1-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(2,4,6-trimethylphenoxy)ethanone
CID 26818280
2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide
CID 30829822
ethyl N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate
CID 55683726
methyl N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 75404379
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one
CID 129393336
(3,4-dimethoxyphenyl)-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 46636697

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The IUPAC name of 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione (CID 51255954) is 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione is COc1ccc(C2CCCN2C(=O)CCC(=O)c2ccc(C)cc2)c(OC)c1.
What is the InChIKey of 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The InChIKey is OMYQGBQCZVJPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO4/c1-16-6-8-17(9-7-16)21(25)12-13-23(26)24-14-4-5-20(24)19-11-10-18(27-2)15-22(19)28-3/h6-11,15,20H,4-5,12-14H2,1-3H3.
What are the key properties of 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione has a molecular weight of 381.47 g/mol, XLogP of 4.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 51255954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).