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

C43H56N2O8 — CID 158617994

IUPAC2-(4-ethylphenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;2-(4-ethylphenoxy)-1-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]ethanone;methane;2-methoxyphenol
SMILESC.CCc1ccc(OCC(=O)N2CC[C@H](O)C2)cc1.CCc1ccc(OCC(=O)N2CC[C@H](Oc3ccccc3C)C2)cc1.COc1ccccc1O
InChIInChI=1S/C21H25NO3.C14H19NO3.C7H8O2.CH4/c1-3-17-8-10-18(11-9-17)24-15-21(23)22-13-12-19(14-22)25-20-7-5-4-6-16(20)2;1-2-11-3-5-13(6-4-11)18-10-14(17)15-8-7-12(16)9-15;1-9-7-5-3-2-4-6(7)8;/h4-11,19H,3,12-15H2,1-2H3;3-6,12,16H,2,7-10H2,1H3;2-5,8H,1H3;1H4/t19-;12-;;/m00../s1
InChIKeyHXQBFRJDEVYGEP-DQDSISMHSA-N
MW728.93 g/mol
LogP6.87
Rot. Bonds11

About 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

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 (PubChem CID 158617994) has the molecular formula C43H56N2O8 and a molecular weight of 728.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(4-ethylphenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;2-(4-ethylphenoxy)-1-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]ethanone;methane;2-methoxyphenol
PubChem CID158617994
Molecular FormulaC43H56N2O8
Molecular Weight728.93 g/mol
Exact Mass728.40
IUPAC Name2-(4-ethylphenoxy)-1-[(3S)-3-hydroxypyrrolidin-1-yl]ethanone;2-(4-ethylphenoxy)-1-[(3S)-3-(2-methylphenoxy)pyrrolidin-1-yl]ethanone;methane;2-methoxyphenol
SMILESC.CCc1ccc(OCC(=O)N2CC[C@H](O)C2)cc1.CCc1ccc(OCC(=O)N2CC[C@H](Oc3ccccc3C)C2)cc1.COc1ccccc1O
InChIInChI=1S/C21H25NO3.C14H19NO3.C7H8O2.CH4/c1-3-17-8-10-18(11-9-17)24-15-21(23)22-13-12-19(14-22)25-20-7-5-4-6-16(20)2;1-2-11-3-5-13(6-4-11)18-10-14(17)15-8-7-12(16)9-15;1-9-7-5-3-2-4-6(7)8;/h4-11,19H,3,12-15H2,1-2H3;3-6,12,16H,2,7-10H2,1H3;2-5,8H,1H3;1H4/t19-;12-;;/m00../s1
InChIKeyHXQBFRJDEVYGEP-DQDSISMHSA-N
XLogP6.87
TPSA118.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.93
LogP ≤ 56.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.CCc1ccc(OCC(=O)N2CC[C@H](O)C2)cc1.CCc1ccc(OCC(=O)N2CC[C@H](Oc3ccccc3C)C2)cc1.COc1ccccc1O.
What is the InChIKey of 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?
The InChIKey is HXQBFRJDEVYGEP-DQDSISMHSA-N. The full InChI is InChI=1S/C21H25NO3.C14H19NO3.C7H8O2.CH4/c1-3-17-8-10-18(11-9-17)24-15-21(23)22-13-12-19(14-22)25-20-7-5-4-6-16(20)2;1-2-11-3-5-13(6-4-11)18-10-14(17)15-8-7-12(16)9-15;1-9-7-5-3-2-4-6(7)8;/h4-11,19H,3,12-15H2,1-2H3;3-6,12,16H,2,7-10H2,1H3;2-5,8H,1H3;1H4/t19-;12-;;/m00../s1.
What are the key properties of 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?
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 has a molecular weight of 728.93 g/mol, XLogP of 6.87, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158617994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).