1-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one

C22H25NO4 — CID 110410975

IUPAC1-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
SMILESCOc1ccc(C(=O)C2CCCN2C(=O)CCOc2ccccc2)cc1C
InChIInChI=1S/C22H25NO4/c1-16-15-17(10-11-20(16)26-2)22(25)19-9-6-13-23(19)21(24)12-14-27-18-7-4-3-5-8-18/h3-5,7-8,10-11,15,19H,6,9,12-14H2,1-2H3
InChIKeyVABYWIDZOPXAPT-UHFFFAOYSA-N
MW367.45 g/mol
LogP3.65
Rot. Bonds7

About 1-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one

1-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one (PubChem CID 110410975) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is 1-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one.

Molecular Properties

Compound Name1-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
PubChem CID110410975
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Name1-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one
SMILESCOc1ccc(C(=O)C2CCCN2C(=O)CCOc2ccccc2)cc1C
InChIInChI=1S/C22H25NO4/c1-16-15-17(10-11-20(16)26-2)22(25)19-9-6-13-23(19)21(24)12-14-27-18-7-4-3-5-8-18/h3-5,7-8,10-11,15,19H,6,9,12-14H2,1-2H3
InChIKeyVABYWIDZOPXAPT-UHFFFAOYSA-N
XLogP3.65
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110607731
1-(4-fluorophenyl)-4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]butane-1,4-dione
CID 110410411
(4-methoxy-3-methylphenyl)-[1-(pyrazine-2-carbonyl)pyrrolidin-2-yl]methanone
CID 110661749
N-tert-butyl-2-(4-methoxy-3-methylbenzoyl)pyrrolidine-1-carboxamide
CID 110661764
methyl 4-[2-(3,4-dimethylbenzoyl)pyrrolidin-1-yl]-4-oxobutanoate
CID 110661731
1-[4-[2-(4-methoxy-3-methylbenzoyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 110661755
1-(3-phenoxypropanoyl)azepane-2-carboxylic acid
CID 64559753
(2R)-1-[3-(4-methylphenoxy)propanoyl]pyrrolidine-2-carboxylic acid
CID 78922353
(4-methoxy-3-methylphenyl)-[1-[(2-methylphenyl)methylsulfonyl]pyrrolidin-2-yl]methanone
CID 110411025
1-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-3-phenoxypropan-1-one
CID 34478048
(2R)-1-[3-(2-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 79035276
(2R)-1-[3-(4-methylphenoxy)propanoyl]piperidine-2-carboxylic acid
CID 79035326

Frequently Asked Questions

What is the IUPAC name of 1-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one?
The IUPAC name of 1-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one (CID 110410975) is 1-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one.
What is the SMILES notation for 1-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one?
The canonical SMILES for 1-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one is COc1ccc(C(=O)C2CCCN2C(=O)CCOc2ccccc2)cc1C.
What is the InChIKey of 1-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one?
The InChIKey is VABYWIDZOPXAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO4/c1-16-15-17(10-11-20(16)26-2)22(25)19-9-6-13-23(19)21(24)12-14-27-18-7-4-3-5-8-18/h3-5,7-8,10-11,15,19H,6,9,12-14H2,1-2H3.
What are the key properties of 1-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one?
1-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one has a molecular weight of 367.45 g/mol, XLogP of 3.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(4-methoxy-3-methylbenzoyl)pyrrolidin-1-yl]-3-phenoxypropan-1-one is sourced from PubChem (CID 110410975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).