6-(hydroxymethyl)-8-methoxy-2-methyl-4-(1-phenylethyl)-1,4-benzoxazin-3-one

C19H21NO4 — CID 82155631

IUPAC6-(hydroxymethyl)-8-methoxy-2-methyl-4-(1-phenylethyl)-1,4-benzoxazin-3-one
SMILESCOc1cc(CO)cc2c1OC(C)C(=O)N2C(C)c1ccccc1
InChIInChI=1S/C19H21NO4/c1-12(15-7-5-4-6-8-15)20-16-9-14(11-21)10-17(23-3)18(16)24-13(2)19(20)22/h4-10,12-13,21H,11H2,1-3H3
InChIKeyXEROPEQEOFISDS-UHFFFAOYSA-N
MW327.38 g/mol
LogP3.06
Rot. Bonds4

About 6-(hydroxymethyl)-8-methoxy-2-methyl-4-(1-phenylethyl)-1,4-benzoxazin-3-one

6-(hydroxymethyl)-8-methoxy-2-methyl-4-(1-phenylethyl)-1,4-benzoxazin-3-one (PubChem CID 82155631) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 6-(hydroxymethyl)-8-methoxy-2-methyl-4-(1-phenylethyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(hydroxymethyl)-8-methoxy-2-methyl-4-(1-phenylethyl)-1,4-benzoxazin-3-one
PubChem CID82155631
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name6-(hydroxymethyl)-8-methoxy-2-methyl-4-(1-phenylethyl)-1,4-benzoxazin-3-one
SMILESCOc1cc(CO)cc2c1OC(C)C(=O)N2C(C)c1ccccc1
InChIInChI=1S/C19H21NO4/c1-12(15-7-5-4-6-8-15)20-16-9-14(11-21)10-17(23-3)18(16)24-13(2)19(20)22/h4-10,12-13,21H,11H2,1-3H3
InChIKeyXEROPEQEOFISDS-UHFFFAOYSA-N
XLogP3.06
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(hydroxymethyl)-8-methoxy-2-methyl-4-(1-phenylethyl)-1,4-benzoxazin-3-one?
The IUPAC name of 6-(hydroxymethyl)-8-methoxy-2-methyl-4-(1-phenylethyl)-1,4-benzoxazin-3-one (CID 82155631) is 6-(hydroxymethyl)-8-methoxy-2-methyl-4-(1-phenylethyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(hydroxymethyl)-8-methoxy-2-methyl-4-(1-phenylethyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(hydroxymethyl)-8-methoxy-2-methyl-4-(1-phenylethyl)-1,4-benzoxazin-3-one is COc1cc(CO)cc2c1OC(C)C(=O)N2C(C)c1ccccc1.
What is the InChIKey of 6-(hydroxymethyl)-8-methoxy-2-methyl-4-(1-phenylethyl)-1,4-benzoxazin-3-one?
The InChIKey is XEROPEQEOFISDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c1-12(15-7-5-4-6-8-15)20-16-9-14(11-21)10-17(23-3)18(16)24-13(2)19(20)22/h4-10,12-13,21H,11H2,1-3H3.
What are the key properties of 6-(hydroxymethyl)-8-methoxy-2-methyl-4-(1-phenylethyl)-1,4-benzoxazin-3-one?
6-(hydroxymethyl)-8-methoxy-2-methyl-4-(1-phenylethyl)-1,4-benzoxazin-3-one has a molecular weight of 327.38 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(hydroxymethyl)-8-methoxy-2-methyl-4-(1-phenylethyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 82155631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).