[5-[[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholin-4-yl]methyl]furan-2-yl]methyl acetate

C24H31NO7 — CID 74225382

IUPAC[5-[[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholin-4-yl]methyl]furan-2-yl]methyl acetate
SMILESCOc1cc(CCC(C)=O)ccc1OCC1CN(Cc2ccc(COC(C)=O)o2)CCO1
InChIInChI=1S/C24H31NO7/c1-17(26)4-5-19-6-9-23(24(12-19)28-3)31-16-22-14-25(10-11-29-22)13-20-7-8-21(32-20)15-30-18(2)27/h6-9,12,22H,4-5,10-11,13-16H2,1-3H3
InChIKeyQMOQGOOTGVVYNC-UHFFFAOYSA-N
MW445.51 g/mol
LogP3.15
Rot. Bonds11

About [5-[[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholin-4-yl]methyl]furan-2-yl]methyl acetate

[5-[[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholin-4-yl]methyl]furan-2-yl]methyl acetate (PubChem CID 74225382) has the molecular formula C24H31NO7 and a molecular weight of 445.51 g/mol. Its IUPAC name is [5-[[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholin-4-yl]methyl]furan-2-yl]methyl acetate.

Molecular Properties

Compound Name[5-[[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholin-4-yl]methyl]furan-2-yl]methyl acetate
PubChem CID74225382
Molecular FormulaC24H31NO7
Molecular Weight445.51 g/mol
Exact Mass445.21
IUPAC Name[5-[[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholin-4-yl]methyl]furan-2-yl]methyl acetate
SMILESCOc1cc(CCC(C)=O)ccc1OCC1CN(Cc2ccc(COC(C)=O)o2)CCO1
InChIInChI=1S/C24H31NO7/c1-17(26)4-5-19-6-9-23(24(12-19)28-3)31-16-22-14-25(10-11-29-22)13-20-7-8-21(32-20)15-30-18(2)27/h6-9,12,22H,4-5,10-11,13-16H2,1-3H3
InChIKeyQMOQGOOTGVVYNC-UHFFFAOYSA-N
XLogP3.15
TPSA87.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.51
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-[[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholin-4-yl]methyl]furan-2-yl]methyl acetate?
The IUPAC name of [5-[[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholin-4-yl]methyl]furan-2-yl]methyl acetate (CID 74225382) is [5-[[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholin-4-yl]methyl]furan-2-yl]methyl acetate.
What is the SMILES notation for [5-[[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholin-4-yl]methyl]furan-2-yl]methyl acetate?
The canonical SMILES for [5-[[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholin-4-yl]methyl]furan-2-yl]methyl acetate is COc1cc(CCC(C)=O)ccc1OCC1CN(Cc2ccc(COC(C)=O)o2)CCO1.
What is the InChIKey of [5-[[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholin-4-yl]methyl]furan-2-yl]methyl acetate?
The InChIKey is QMOQGOOTGVVYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO7/c1-17(26)4-5-19-6-9-23(24(12-19)28-3)31-16-22-14-25(10-11-29-22)13-20-7-8-21(32-20)15-30-18(2)27/h6-9,12,22H,4-5,10-11,13-16H2,1-3H3.
What are the key properties of [5-[[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholin-4-yl]methyl]furan-2-yl]methyl acetate?
[5-[[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholin-4-yl]methyl]furan-2-yl]methyl acetate has a molecular weight of 445.51 g/mol, XLogP of 3.15, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[2-[[2-methoxy-4-(3-oxobutyl)phenoxy]methyl]morpholin-4-yl]methyl]furan-2-yl]methyl acetate is sourced from PubChem (CID 74225382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).