5-[4-(methoxymethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-propanoylcyclohexane-1,3-dione

C19H21NO6 — CID 54248592

IUPAC5-[4-(methoxymethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-propanoylcyclohexane-1,3-dione
SMILESCCC(=O)C1C(=O)CC(c2ccc3c(c2)N(COC)C(=O)CO3)CC1=O
InChIInChI=1S/C19H21NO6/c1-3-14(21)19-15(22)7-12(8-16(19)23)11-4-5-17-13(6-11)20(10-25-2)18(24)9-26-17/h4-6,12,19H,3,7-10H2,1-2H3
InChIKeyQVCGXMRPKGKGDY-UHFFFAOYSA-N
MW359.38 g/mol
LogP1.63
Rot. Bonds5

About 5-[4-(methoxymethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-propanoylcyclohexane-1,3-dione

5-[4-(methoxymethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-propanoylcyclohexane-1,3-dione (PubChem CID 54248592) has the molecular formula C19H21NO6 and a molecular weight of 359.38 g/mol. Its IUPAC name is 5-[4-(methoxymethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-propanoylcyclohexane-1,3-dione.

Molecular Properties

Compound Name5-[4-(methoxymethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-propanoylcyclohexane-1,3-dione
PubChem CID54248592
Molecular FormulaC19H21NO6
Molecular Weight359.38 g/mol
Exact Mass359.14
IUPAC Name5-[4-(methoxymethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-propanoylcyclohexane-1,3-dione
SMILESCCC(=O)C1C(=O)CC(c2ccc3c(c2)N(COC)C(=O)CO3)CC1=O
InChIInChI=1S/C19H21NO6/c1-3-14(21)19-15(22)7-12(8-16(19)23)11-4-5-17-13(6-11)20(10-25-2)18(24)9-26-17/h4-6,12,19H,3,7-10H2,1-2H3
InChIKeyQVCGXMRPKGKGDY-UHFFFAOYSA-N
XLogP1.63
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-[4-(methoxymethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-propanoylcyclohexane-1,3-dione?
The IUPAC name of 5-[4-(methoxymethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-propanoylcyclohexane-1,3-dione (CID 54248592) is 5-[4-(methoxymethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-propanoylcyclohexane-1,3-dione.
What is the SMILES notation for 5-[4-(methoxymethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-propanoylcyclohexane-1,3-dione?
The canonical SMILES for 5-[4-(methoxymethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-propanoylcyclohexane-1,3-dione is CCC(=O)C1C(=O)CC(c2ccc3c(c2)N(COC)C(=O)CO3)CC1=O.
What is the InChIKey of 5-[4-(methoxymethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-propanoylcyclohexane-1,3-dione?
The InChIKey is QVCGXMRPKGKGDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO6/c1-3-14(21)19-15(22)7-12(8-16(19)23)11-4-5-17-13(6-11)20(10-25-2)18(24)9-26-17/h4-6,12,19H,3,7-10H2,1-2H3.
What are the key properties of 5-[4-(methoxymethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-propanoylcyclohexane-1,3-dione?
5-[4-(methoxymethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-propanoylcyclohexane-1,3-dione has a molecular weight of 359.38 g/mol, XLogP of 1.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-(methoxymethyl)-3-oxo-1,4-benzoxazin-6-yl]-2-propanoylcyclohexane-1,3-dione is sourced from PubChem (CID 54248592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).