3-[[3-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one

C24H31NO4 — CID 66549365

IUPAC3-[[3-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
SMILESCCN(CC)c1cccc(CC2C(=O)OCC2Cc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C24H31NO4/c1-5-25(6-2)20-9-7-8-17(13-20)14-21-19(16-29-24(21)26)12-18-10-11-22(27-3)23(15-18)28-4/h7-11,13,15,19,21H,5-6,12,14,16H2,1-4H3
InChIKeyHBKMJRLYIYXTSK-UHFFFAOYSA-N
MW397.52 g/mol
LogP4.12
Rot. Bonds9

About 3-[[3-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one

3-[[3-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one (PubChem CID 66549365) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is 3-[[3-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one.

Molecular Properties

Compound Name3-[[3-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
PubChem CID66549365
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name3-[[3-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
SMILESCCN(CC)c1cccc(CC2C(=O)OCC2Cc2ccc(OC)c(OC)c2)c1
InChIInChI=1S/C24H31NO4/c1-5-25(6-2)20-9-7-8-17(13-20)14-21-19(16-29-24(21)26)12-18-10-11-22(27-3)23(15-18)28-4/h7-11,13,15,19,21H,5-6,12,14,16H2,1-4H3
InChIKeyHBKMJRLYIYXTSK-UHFFFAOYSA-N
XLogP4.12
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(dimethylamino)phenyl]methyl]oxolan-2-one
CID 66549553
4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-fluorophenyl)methyl]oxolan-2-one
CID 66549178
(3S,4R)-3-[(3,4-dimethoxyphenyl)methyl]-4-[(3,4,5-trimethoxyphenyl)methyl]oxolan-2-one
CID 10993417
3,4-bis[(3-methoxy-4-phenylmethoxyphenyl)(113C)methyl]oxolan-2-one
CID 158275652
[4-[[(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-2-oxooxolan-3-yl]methyl]-2-methoxyphenyl] N-methyl-N-phenylcarbamate
CID 127043057
(3R,4R)-4-[(3-ethoxy-4-methoxyphenyl)methyl]-3-[(3-methoxy-4-phenylmethoxyphenyl)methyl]oxolan-2-one
CID 71575250
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[4-(2-hydroxyethoxy)-3-methoxyphenyl]methyl]oxolan-2-one
CID 140918252
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[(4-hydroxy-3-methoxyphenyl)methyl]oxolan-2-one;propanoate
CID 131742255
(3R,4R)-4-[(3-hydroxy-4-methoxyphenyl)methyl]-3-[(3-hydroxyphenyl)methyl]oxolan-2-one
CID 11131264
(3R,4R)-3,4-bis[(3-methoxyphenyl)(113C)methyl](213C)oxolan-2-one
CID 11580724
(3R,4R)-3-[(3-butoxy-4-hydroxyphenyl)methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one
CID 71574966
(3R,4R)-4-[(3,4-dimethoxyphenyl)methyl]-3-[[3-methoxy-4-[2-(4-methoxyphenyl)ethoxy]phenyl]methyl]oxolan-2-one
CID 71714363

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?
The IUPAC name of 3-[[3-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one (CID 66549365) is 3-[[3-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one.
What is the SMILES notation for 3-[[3-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?
The canonical SMILES for 3-[[3-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one is CCN(CC)c1cccc(CC2C(=O)OCC2Cc2ccc(OC)c(OC)c2)c1.
What is the InChIKey of 3-[[3-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?
The InChIKey is HBKMJRLYIYXTSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-5-25(6-2)20-9-7-8-17(13-20)14-21-19(16-29-24(21)26)12-18-10-11-22(27-3)23(15-18)28-4/h7-11,13,15,19,21H,5-6,12,14,16H2,1-4H3.
What are the key properties of 3-[[3-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one?
3-[[3-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one has a molecular weight of 397.52 g/mol, XLogP of 4.12, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(diethylamino)phenyl]methyl]-4-[(3,4-dimethoxyphenyl)methyl]oxolan-2-one is sourced from PubChem (CID 66549365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).