6-[2-(2,3-dimethylphenoxy)acetyl]-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-benzoxazin-3-one

C25H28N2O6 — CID 46034737

IUPAC6-[2-(2,3-dimethylphenoxy)acetyl]-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-benzoxazin-3-one
SMILESCc1cccc(OCC(=O)c2ccc3c(c2)N(C(C)C(=O)N2CCOCC2)C(=O)CO3)c1C
InChIInChI=1S/C25H28N2O6/c1-16-5-4-6-22(17(16)2)32-14-21(28)19-7-8-23-20(13-19)27(24(29)15-33-23)18(3)25(30)26-9-11-31-12-10-26/h4-8,13,18H,9-12,14-15H2,1-3H3
InChIKeyFEELAVBONUJEMN-UHFFFAOYSA-N
MW452.51 g/mol
LogP2.54
Rot. Bonds6

About 6-[2-(2,3-dimethylphenoxy)acetyl]-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-benzoxazin-3-one

6-[2-(2,3-dimethylphenoxy)acetyl]-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-benzoxazin-3-one (PubChem CID 46034737) has the molecular formula C25H28N2O6 and a molecular weight of 452.51 g/mol. Its IUPAC name is 6-[2-(2,3-dimethylphenoxy)acetyl]-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[2-(2,3-dimethylphenoxy)acetyl]-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-benzoxazin-3-one
PubChem CID46034737
Molecular FormulaC25H28N2O6
Molecular Weight452.51 g/mol
Exact Mass452.19
IUPAC Name6-[2-(2,3-dimethylphenoxy)acetyl]-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-benzoxazin-3-one
SMILESCc1cccc(OCC(=O)c2ccc3c(c2)N(C(C)C(=O)N2CCOCC2)C(=O)CO3)c1C
InChIInChI=1S/C25H28N2O6/c1-16-5-4-6-22(17(16)2)32-14-21(28)19-7-8-23-20(13-19)27(24(29)15-33-23)18(3)25(30)26-9-11-31-12-10-26/h4-8,13,18H,9-12,14-15H2,1-3H3
InChIKeyFEELAVBONUJEMN-UHFFFAOYSA-N
XLogP2.54
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.51
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(2,3-dimethylphenoxy)acetyl]-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-[2-(2,3-dimethylphenoxy)acetyl]-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-benzoxazin-3-one (CID 46034737) is 6-[2-(2,3-dimethylphenoxy)acetyl]-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[2-(2,3-dimethylphenoxy)acetyl]-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[2-(2,3-dimethylphenoxy)acetyl]-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-benzoxazin-3-one is Cc1cccc(OCC(=O)c2ccc3c(c2)N(C(C)C(=O)N2CCOCC2)C(=O)CO3)c1C.
What is the InChIKey of 6-[2-(2,3-dimethylphenoxy)acetyl]-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-benzoxazin-3-one?
The InChIKey is FEELAVBONUJEMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O6/c1-16-5-4-6-22(17(16)2)32-14-21(28)19-7-8-23-20(13-19)27(24(29)15-33-23)18(3)25(30)26-9-11-31-12-10-26/h4-8,13,18H,9-12,14-15H2,1-3H3.
What are the key properties of 6-[2-(2,3-dimethylphenoxy)acetyl]-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-benzoxazin-3-one?
6-[2-(2,3-dimethylphenoxy)acetyl]-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-benzoxazin-3-one has a molecular weight of 452.51 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(2,3-dimethylphenoxy)acetyl]-4-(1-morpholin-4-yl-1-oxopropan-2-yl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 46034737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).