(2,5-dimethylphenyl)-[3-[4-fluoro-3-(hydroxymethyl)phenoxy]-4-methoxypyrrolidin-1-yl]methanone

C21H24FNO4 — CID 155356189

IUPAC(2,5-dimethylphenyl)-[3-[4-fluoro-3-(hydroxymethyl)phenoxy]-4-methoxypyrrolidin-1-yl]methanone
SMILESCOC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1ccc(F)c(CO)c1
InChIInChI=1S/C21H24FNO4/c1-13-4-5-14(2)17(8-13)21(25)23-10-19(26-3)20(11-23)27-16-6-7-18(22)15(9-16)12-24/h4-9,19-20,24H,10-12H2,1-3H3
InChIKeyHGMRKBTXIDIWOB-UHFFFAOYSA-N
MW373.42 g/mol
LogP2.85
Rot. Bonds5

About (2,5-dimethylphenyl)-[3-[4-fluoro-3-(hydroxymethyl)phenoxy]-4-methoxypyrrolidin-1-yl]methanone

(2,5-dimethylphenyl)-[3-[4-fluoro-3-(hydroxymethyl)phenoxy]-4-methoxypyrrolidin-1-yl]methanone (PubChem CID 155356189) has the molecular formula C21H24FNO4 and a molecular weight of 373.42 g/mol. Its IUPAC name is (2,5-dimethylphenyl)-[3-[4-fluoro-3-(hydroxymethyl)phenoxy]-4-methoxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethylphenyl)-[3-[4-fluoro-3-(hydroxymethyl)phenoxy]-4-methoxypyrrolidin-1-yl]methanone
PubChem CID155356189
Molecular FormulaC21H24FNO4
Molecular Weight373.42 g/mol
Exact Mass373.17
IUPAC Name(2,5-dimethylphenyl)-[3-[4-fluoro-3-(hydroxymethyl)phenoxy]-4-methoxypyrrolidin-1-yl]methanone
SMILESCOC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1ccc(F)c(CO)c1
InChIInChI=1S/C21H24FNO4/c1-13-4-5-14(2)17(8-13)21(25)23-10-19(26-3)20(11-23)27-16-6-7-18(22)15(9-16)12-24/h4-9,19-20,24H,10-12H2,1-3H3
InChIKeyHGMRKBTXIDIWOB-UHFFFAOYSA-N
XLogP2.85
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.42
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(3R)-3-(3-aminophenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166697717
[3-(3-amino-5-methylphenoxy)-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 155386449
N-[3-[(3R,4R)-1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]-2-fluorobenzenesulfonamide
CID 142424354
(2,5-dimethylphenyl)-[(3R,4R)-3-methoxy-4-[3-(propylsulfonylmethyl)phenoxy]pyrrolidin-1-yl]methanone
CID 161347855
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]benzenesulfonamide
CID 155386562
N-[3-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxyphenyl]propane-1-sulfonamide
CID 155386513
(2,5-dimethylphenyl)-[3-methoxy-4-[3-(pyrrolidin-1-ylsulfanylamino)phenoxy]pyrrolidin-1-yl]methanone
CID 166686648
(2,5-dimethylphenyl)-[(3R,4R)-3-[3-[[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]sulfonylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone
CID 150768054
N-[5-[1-(2,5-dimethylbenzoyl)-4-methoxypyrrolidin-3-yl]oxy-2-methylphenyl]-2-methoxybenzenesulfonamide
CID 155386516
(2,5-dimethylphenyl)-[3-[3-[[2-(6-fluoro-3-pyridinyl)pyrrolidin-1-yl]sulfanylmethyl]phenoxy]-4-methoxypyrrolidin-1-yl]methanone
CID 166686608
(2,5-dimethylphenyl)-[(3R,4R)-3-[(4-iodo-6-methyl-2-pyridinyl)oxy]-4-methoxypyrrolidin-1-yl]methanone
CID 142424294
[3-[3-(5,7-dihydropyrrolo[3,4-b]pyridin-6-ylsulfanylmethyl)phenoxy]-4-methoxypyrrolidin-1-yl]-(2,5-dimethylphenyl)methanone
CID 166686643

Frequently Asked Questions

What is the IUPAC name of (2,5-dimethylphenyl)-[3-[4-fluoro-3-(hydroxymethyl)phenoxy]-4-methoxypyrrolidin-1-yl]methanone?
The IUPAC name of (2,5-dimethylphenyl)-[3-[4-fluoro-3-(hydroxymethyl)phenoxy]-4-methoxypyrrolidin-1-yl]methanone (CID 155356189) is (2,5-dimethylphenyl)-[3-[4-fluoro-3-(hydroxymethyl)phenoxy]-4-methoxypyrrolidin-1-yl]methanone.
What is the SMILES notation for (2,5-dimethylphenyl)-[3-[4-fluoro-3-(hydroxymethyl)phenoxy]-4-methoxypyrrolidin-1-yl]methanone?
The canonical SMILES for (2,5-dimethylphenyl)-[3-[4-fluoro-3-(hydroxymethyl)phenoxy]-4-methoxypyrrolidin-1-yl]methanone is COC1CN(C(=O)c2cc(C)ccc2C)CC1Oc1ccc(F)c(CO)c1.
What is the InChIKey of (2,5-dimethylphenyl)-[3-[4-fluoro-3-(hydroxymethyl)phenoxy]-4-methoxypyrrolidin-1-yl]methanone?
The InChIKey is HGMRKBTXIDIWOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FNO4/c1-13-4-5-14(2)17(8-13)21(25)23-10-19(26-3)20(11-23)27-16-6-7-18(22)15(9-16)12-24/h4-9,19-20,24H,10-12H2,1-3H3.
What are the key properties of (2,5-dimethylphenyl)-[3-[4-fluoro-3-(hydroxymethyl)phenoxy]-4-methoxypyrrolidin-1-yl]methanone?
(2,5-dimethylphenyl)-[3-[4-fluoro-3-(hydroxymethyl)phenoxy]-4-methoxypyrrolidin-1-yl]methanone has a molecular weight of 373.42 g/mol, XLogP of 2.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethylphenyl)-[3-[4-fluoro-3-(hydroxymethyl)phenoxy]-4-methoxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 155356189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).