[3-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]methyl]phenyl] acetate

C24H29NO7 — CID 3859572

IUPAC[3-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]methyl]phenyl] acetate
SMILESCOc1ccc(C(C)=O)c(OCC2CN(Cc3cccc(OC(C)=O)c3)CCO2)c1OC
InChIInChI=1S/C24H29NO7/c1-16(26)21-8-9-22(28-3)24(29-4)23(21)31-15-20-14-25(10-11-30-20)13-18-6-5-7-19(12-18)32-17(2)27/h5-9,12,20H,10-11,13-15H2,1-4H3
InChIKeyCWQBGOODJXDMRJ-UHFFFAOYSA-N
MW443.50 g/mol
LogP3.11
Rot. Bonds9

About [3-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]methyl]phenyl] acetate

[3-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]methyl]phenyl] acetate (PubChem CID 3859572) has the molecular formula C24H29NO7 and a molecular weight of 443.50 g/mol. Its IUPAC name is [3-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]methyl]phenyl] acetate
PubChem CID3859572
Molecular FormulaC24H29NO7
Molecular Weight443.50 g/mol
Exact Mass443.19
IUPAC Name[3-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]methyl]phenyl] acetate
SMILESCOc1ccc(C(C)=O)c(OCC2CN(Cc3cccc(OC(C)=O)c3)CCO2)c1OC
InChIInChI=1S/C24H29NO7/c1-16(26)21-8-9-22(28-3)24(29-4)23(21)31-15-20-14-25(10-11-30-20)13-18-6-5-7-19(12-18)32-17(2)27/h5-9,12,20H,10-11,13-15H2,1-4H3
InChIKeyCWQBGOODJXDMRJ-UHFFFAOYSA-N
XLogP3.11
TPSA83.53 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

1-[3,4-dimethoxy-2-[[4-[(3-methylthiophen-2-yl)methyl]morpholin-2-yl]methoxy]phenyl]ethanone
CID 74224424
[3-[[2-[[6-(methoxymethyl)-2-methylsulfanylpyrimidin-4-yl]oxymethyl]morpholin-4-yl]methyl]phenyl] acetate
CID 3772166
1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(3-bromo-4-methoxyphenyl)ethanone
CID 3697779
1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-methylpent-2-en-1-one
CID 4685886
1-[3,4-dimethoxy-2-[[4-(5-methoxy-1-benzofuran-2-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone
CID 3773726
2-(chloromethyl)-4-[(3-methoxyphenyl)methyl]morpholine
CID 81213549
2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]-N-(2-thiophen-2-ylethyl)morpholine-4-carboxamide
CID 3783712
4-[(3,4-dimethoxyphenyl)methyl]-2-[(4-methylphenoxy)methyl]morpholine
CID 42861424
1-[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]-2-(5-chloro-1-benzothiophen-3-yl)ethanone
CID 3778258
methyl (2S)-2-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholine-4-carbonyl]amino]-4-methylsulfanylbutanoate
CID 74226792
[4-[[4-[(3-fluorophenyl)methyl]morpholin-2-yl]methyl]piperazin-1-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 46060337
1-[3,4-dimethoxy-2-[[4-(3-phenylcinnoline-4-carbonyl)morpholin-2-yl]methoxy]phenyl]ethanone
CID 6413219

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]methyl]phenyl] acetate?
The IUPAC name of [3-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]methyl]phenyl] acetate (CID 3859572) is [3-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]methyl]phenyl] acetate.
What is the SMILES notation for [3-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]methyl]phenyl] acetate?
The canonical SMILES for [3-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]methyl]phenyl] acetate is COc1ccc(C(C)=O)c(OCC2CN(Cc3cccc(OC(C)=O)c3)CCO2)c1OC.
What is the InChIKey of [3-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]methyl]phenyl] acetate?
The InChIKey is CWQBGOODJXDMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO7/c1-16(26)21-8-9-22(28-3)24(29-4)23(21)31-15-20-14-25(10-11-30-20)13-18-6-5-7-19(12-18)32-17(2)27/h5-9,12,20H,10-11,13-15H2,1-4H3.
What are the key properties of [3-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]methyl]phenyl] acetate?
[3-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]methyl]phenyl] acetate has a molecular weight of 443.50 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[(6-acetyl-2,3-dimethoxyphenoxy)methyl]morpholin-4-yl]methyl]phenyl] acetate is sourced from PubChem (CID 3859572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).