4-(4-morpholin-4-yl-4-oxobutyl)-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-3-one

C27H32N2O6 — CID 46035117

IUPAC4-(4-morpholin-4-yl-4-oxobutyl)-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-3-one
SMILESCC(C)c1ccc(OCC(=O)c2ccc3c(c2)N(CCCC(=O)N2CCOCC2)C(=O)CO3)cc1
InChIInChI=1S/C27H32N2O6/c1-19(2)20-5-8-22(9-6-20)34-17-24(30)21-7-10-25-23(16-21)29(27(32)18-35-25)11-3-4-26(31)28-12-14-33-15-13-28/h5-10,16,19H,3-4,11-15,17-18H2,1-2H3
InChIKeyGKNNEDHWHQDJGM-UHFFFAOYSA-N
MW480.56 g/mol
LogP3.44
Rot. Bonds9

About 4-(4-morpholin-4-yl-4-oxobutyl)-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-3-one

4-(4-morpholin-4-yl-4-oxobutyl)-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-3-one (PubChem CID 46035117) has the molecular formula C27H32N2O6 and a molecular weight of 480.56 g/mol. Its IUPAC name is 4-(4-morpholin-4-yl-4-oxobutyl)-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(4-morpholin-4-yl-4-oxobutyl)-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-3-one
PubChem CID46035117
Molecular FormulaC27H32N2O6
Molecular Weight480.56 g/mol
Exact Mass480.23
IUPAC Name4-(4-morpholin-4-yl-4-oxobutyl)-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-3-one
SMILESCC(C)c1ccc(OCC(=O)c2ccc3c(c2)N(CCCC(=O)N2CCOCC2)C(=O)CO3)cc1
InChIInChI=1S/C27H32N2O6/c1-19(2)20-5-8-22(9-6-20)34-17-24(30)21-7-10-25-23(16-21)29(27(32)18-35-25)11-3-4-26(31)28-12-14-33-15-13-28/h5-10,16,19H,3-4,11-15,17-18H2,1-2H3
InChIKeyGKNNEDHWHQDJGM-UHFFFAOYSA-N
XLogP3.44
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.56
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4-morpholin-4-yl-4-oxobutyl)-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-3-one?
The IUPAC name of 4-(4-morpholin-4-yl-4-oxobutyl)-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-3-one (CID 46035117) is 4-(4-morpholin-4-yl-4-oxobutyl)-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(4-morpholin-4-yl-4-oxobutyl)-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(4-morpholin-4-yl-4-oxobutyl)-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-3-one is CC(C)c1ccc(OCC(=O)c2ccc3c(c2)N(CCCC(=O)N2CCOCC2)C(=O)CO3)cc1.
What is the InChIKey of 4-(4-morpholin-4-yl-4-oxobutyl)-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-3-one?
The InChIKey is GKNNEDHWHQDJGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6/c1-19(2)20-5-8-22(9-6-20)34-17-24(30)21-7-10-25-23(16-21)29(27(32)18-35-25)11-3-4-26(31)28-12-14-33-15-13-28/h5-10,16,19H,3-4,11-15,17-18H2,1-2H3.
What are the key properties of 4-(4-morpholin-4-yl-4-oxobutyl)-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-3-one?
4-(4-morpholin-4-yl-4-oxobutyl)-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-3-one has a molecular weight of 480.56 g/mol, XLogP of 3.44, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-morpholin-4-yl-4-oxobutyl)-6-[2-(4-propan-2-ylphenoxy)acetyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 46035117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).