4-[7-methoxy-2-(2-methylpropyl)-3,4-dihydro-1,2-benzoxazin-6-yl]-4-oxobutanoic acid

C17H23NO5 — CID 70059913

IUPAC4-[7-methoxy-2-(2-methylpropyl)-3,4-dihydro-1,2-benzoxazin-6-yl]-4-oxobutanoic acid
SMILESCOc1cc2c(cc1C(=O)CCC(=O)O)CCN(CC(C)C)O2
InChIInChI=1S/C17H23NO5/c1-11(2)10-18-7-6-12-8-13(14(19)4-5-17(20)21)16(22-3)9-15(12)23-18/h8-9,11H,4-7,10H2,1-3H3,(H,20,21)
InChIKeyYYJNALUXRGQTBJ-UHFFFAOYSA-N
MW321.37 g/mol
LogP2.55
Rot. Bonds7

About 4-[7-methoxy-2-(2-methylpropyl)-3,4-dihydro-1,2-benzoxazin-6-yl]-4-oxobutanoic acid

4-[7-methoxy-2-(2-methylpropyl)-3,4-dihydro-1,2-benzoxazin-6-yl]-4-oxobutanoic acid (PubChem CID 70059913) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 4-[7-methoxy-2-(2-methylpropyl)-3,4-dihydro-1,2-benzoxazin-6-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[7-methoxy-2-(2-methylpropyl)-3,4-dihydro-1,2-benzoxazin-6-yl]-4-oxobutanoic acid
PubChem CID70059913
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name4-[7-methoxy-2-(2-methylpropyl)-3,4-dihydro-1,2-benzoxazin-6-yl]-4-oxobutanoic acid
SMILESCOc1cc2c(cc1C(=O)CCC(=O)O)CCN(CC(C)C)O2
InChIInChI=1S/C17H23NO5/c1-11(2)10-18-7-6-12-8-13(14(19)4-5-17(20)21)16(22-3)9-15(12)23-18/h8-9,11H,4-7,10H2,1-3H3,(H,20,21)
InChIKeyYYJNALUXRGQTBJ-UHFFFAOYSA-N
XLogP2.55
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7-methoxy-2-(2-methylpropyl)-3,4-dihydro-1,2-benzoxazin-6-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[7-methoxy-2-(2-methylpropyl)-3,4-dihydro-1,2-benzoxazin-6-yl]-4-oxobutanoic acid (CID 70059913) is 4-[7-methoxy-2-(2-methylpropyl)-3,4-dihydro-1,2-benzoxazin-6-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[7-methoxy-2-(2-methylpropyl)-3,4-dihydro-1,2-benzoxazin-6-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[7-methoxy-2-(2-methylpropyl)-3,4-dihydro-1,2-benzoxazin-6-yl]-4-oxobutanoic acid is COc1cc2c(cc1C(=O)CCC(=O)O)CCN(CC(C)C)O2.
What is the InChIKey of 4-[7-methoxy-2-(2-methylpropyl)-3,4-dihydro-1,2-benzoxazin-6-yl]-4-oxobutanoic acid?
The InChIKey is YYJNALUXRGQTBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO5/c1-11(2)10-18-7-6-12-8-13(14(19)4-5-17(20)21)16(22-3)9-15(12)23-18/h8-9,11H,4-7,10H2,1-3H3,(H,20,21).
What are the key properties of 4-[7-methoxy-2-(2-methylpropyl)-3,4-dihydro-1,2-benzoxazin-6-yl]-4-oxobutanoic acid?
4-[7-methoxy-2-(2-methylpropyl)-3,4-dihydro-1,2-benzoxazin-6-yl]-4-oxobutanoic acid has a molecular weight of 321.37 g/mol, XLogP of 2.55, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7-methoxy-2-(2-methylpropyl)-3,4-dihydro-1,2-benzoxazin-6-yl]-4-oxobutanoic acid is sourced from PubChem (CID 70059913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).