1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione

C21H23NO3 — CID 51254000

IUPAC1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
SMILESCOc1ccc(C2CCCN2C(=O)CCC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H23NO3/c1-25-18-11-9-16(10-12-18)19-8-5-15-22(19)21(24)14-13-20(23)17-6-3-2-4-7-17/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3
InChIKeyRFZQNOSNNSIASC-UHFFFAOYSA-N
MW337.42 g/mol
LogP4.02
Rot. Bonds6

About 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione

1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione (PubChem CID 51254000) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione.

Molecular Properties

Compound Name1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
PubChem CID51254000
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC Name1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione
SMILESCOc1ccc(C2CCCN2C(=O)CCC(=O)c2ccccc2)cc1
InChIInChI=1S/C21H23NO3/c1-25-18-11-9-16(10-12-18)19-8-5-15-22(19)21(24)14-13-20(23)17-6-3-2-4-7-17/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3
InChIKeyRFZQNOSNNSIASC-UHFFFAOYSA-N
XLogP4.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 54.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 94457866
1-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 86951341
5-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-5-oxopentanoic acid
CID 60953629
2-anilino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]ethanone
CID 119687297
N-[4-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-oxobutan-2-yl]benzamide
CID 46635876
3-(2-fluorophenyl)-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]propan-1-one
CID 46421185
2-[2-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-oxoethoxy]acetic acid
CID 61327670
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-2-(4-phenylmethoxyphenoxy)ethanone
CID 112766807
6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one
CID 60936893
6-amino-1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]hexan-1-one;hydrochloride
CID 166174195
1-(4-methylphenyl)-4-(2-pyridin-4-ylpyrrolidin-1-yl)butane-1,4-dione
CID 86920444
5-[(2R)-2-(4-methoxyphenyl)pyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoic acid
CID 124687464

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?
The IUPAC name of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione (CID 51254000) is 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione.
What is the SMILES notation for 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?
The canonical SMILES for 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione is COc1ccc(C2CCCN2C(=O)CCC(=O)c2ccccc2)cc1.
What is the InChIKey of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?
The InChIKey is RFZQNOSNNSIASC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-25-18-11-9-16(10-12-18)19-8-5-15-22(19)21(24)14-13-20(23)17-6-3-2-4-7-17/h2-4,6-7,9-12,19H,5,8,13-15H2,1H3.
What are the key properties of 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione?
1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione has a molecular weight of 337.42 g/mol, XLogP of 4.02, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxyphenyl)pyrrolidin-1-yl]-4-phenylbutane-1,4-dione is sourced from PubChem (CID 51254000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).