ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethanone;propane

C25H37NO5 — CID 145415545

IUPACethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethanone;propane
SMILESCC.CCC.COc1ccccc1OC1CCN(C(=O)COc2ccc(CO)cc2)C1
InChIInChI=1S/C20H23NO5.C3H8.C2H6/c1-24-18-4-2-3-5-19(18)26-17-10-11-21(12-17)20(23)14-25-16-8-6-15(13-22)7-9-16;1-3-2;1-2/h2-9,17,22H,10-14H2,1H3;3H2,1-2H3;1-2H3
InChIKeyPCOGRKVMCOEEAQ-UHFFFAOYSA-N
MW431.57 g/mol
LogP4.69
Rot. Bonds7

About ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethanone;propane

ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethanone;propane (PubChem CID 145415545) has the molecular formula C25H37NO5 and a molecular weight of 431.57 g/mol. Its IUPAC name is ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethanone;propane.

Molecular Properties

Compound Nameethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethanone;propane
PubChem CID145415545
Molecular FormulaC25H37NO5
Molecular Weight431.57 g/mol
Exact Mass431.27
IUPAC Nameethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethanone;propane
SMILESCC.CCC.COc1ccccc1OC1CCN(C(=O)COc2ccc(CO)cc2)C1
InChIInChI=1S/C20H23NO5.C3H8.C2H6/c1-24-18-4-2-3-5-19(18)26-17-10-11-21(12-17)20(23)14-25-16-8-6-15(13-22)7-9-16;1-3-2;1-2/h2-9,17,22H,10-14H2,1H3;3H2,1-2H3;1-2H3
InChIKeyPCOGRKVMCOEEAQ-UHFFFAOYSA-N
XLogP4.69
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.57
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethylphenoxy)-1-[(3S)-3-phenoxypyrrolidin-1-yl]ethanone
CID 159433651
2-[4-(hydroxymethyl)phenoxy]-1-[3-[(2-methoxyphenyl)methyl]pyrrolidin-1-yl]ethanone
CID 159728482
2-(4-ethylphenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;2-(4-ethylphenoxy)-1-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]ethanone;methane;2-methoxyphenol
CID 158617994
1-(3-methoxypyrrolidin-1-yl)-2-phenoxyethanone
CID 108730501
2-hydroxy-1-[4-(2-methoxyphenoxy)piperidin-1-yl]ethanone
CID 70754980
2-[4-(aminomethyl)phenoxy]-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 103530186
2-(2-methoxyethoxy)-1-[4-(2-methoxyphenoxy)piperidin-1-yl]ethanone
CID 70748201
1-[3-(cyclopropylmethoxy)pyrrolidin-1-yl]-2-(2-methoxyphenoxy)ethanone
CID 119105498
2-(4-ethoxyphenoxy)-1-[4-[2-(2-methoxyphenoxy)acetyl]piperazin-1-yl]ethanone
CID 108536870
1-(3-methoxypyrrolidin-1-yl)-2-(4-methylphenoxy)ethanone
CID 108730604
2-(4-aminophenoxy)-1-(3-methoxypyrrolidin-1-yl)ethanone
CID 103530023
2-(2-methoxyphenoxy)-N-[1-[2-(4-propylphenoxy)acetyl]piperidin-4-yl]acetamide
CID 108556685

Frequently Asked Questions

What is the IUPAC name of ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethanone;propane?
The IUPAC name of ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethanone;propane (CID 145415545) is ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethanone;propane.
What is the SMILES notation for ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethanone;propane?
The canonical SMILES for ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethanone;propane is CC.CCC.COc1ccccc1OC1CCN(C(=O)COc2ccc(CO)cc2)C1.
What is the InChIKey of ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethanone;propane?
The InChIKey is PCOGRKVMCOEEAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5.C3H8.C2H6/c1-24-18-4-2-3-5-19(18)26-17-10-11-21(12-17)20(23)14-25-16-8-6-15(13-22)7-9-16;1-3-2;1-2/h2-9,17,22H,10-14H2,1H3;3H2,1-2H3;1-2H3.
What are the key properties of ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethanone;propane?
ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethanone;propane has a molecular weight of 431.57 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-[4-(hydroxymethyl)phenoxy]-1-[3-(2-methoxyphenoxy)pyrrolidin-1-yl]ethanone;propane is sourced from PubChem (CID 145415545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).