6,7-dimethoxy-2-(2-phenylethyl)-3,1-benzoxazin-4-one

C18H17NO4 — CID 695645

IUPAC6,7-dimethoxy-2-(2-phenylethyl)-3,1-benzoxazin-4-one
SMILESCOc1cc2nc(CCc3ccccc3)oc(=O)c2cc1OC
InChIInChI=1S/C18H17NO4/c1-21-15-10-13-14(11-16(15)22-2)19-17(23-18(13)20)9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3
InChIKeyVBQJDXHAAZYGDK-UHFFFAOYSA-N
MW311.34 g/mol
LogP2.99
Rot. Bonds5

About 6,7-dimethoxy-2-(2-phenylethyl)-3,1-benzoxazin-4-one

6,7-dimethoxy-2-(2-phenylethyl)-3,1-benzoxazin-4-one (PubChem CID 695645) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is 6,7-dimethoxy-2-(2-phenylethyl)-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name6,7-dimethoxy-2-(2-phenylethyl)-3,1-benzoxazin-4-one
PubChem CID695645
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name6,7-dimethoxy-2-(2-phenylethyl)-3,1-benzoxazin-4-one
SMILESCOc1cc2nc(CCc3ccccc3)oc(=O)c2cc1OC
InChIInChI=1S/C18H17NO4/c1-21-15-10-13-14(11-16(15)22-2)19-17(23-18(13)20)9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3
InChIKeyVBQJDXHAAZYGDK-UHFFFAOYSA-N
XLogP2.99
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6,7-dimethoxy-2-(2-phenylethyl)-3,1-benzoxazin-4-one?
The IUPAC name of 6,7-dimethoxy-2-(2-phenylethyl)-3,1-benzoxazin-4-one (CID 695645) is 6,7-dimethoxy-2-(2-phenylethyl)-3,1-benzoxazin-4-one.
What is the SMILES notation for 6,7-dimethoxy-2-(2-phenylethyl)-3,1-benzoxazin-4-one?
The canonical SMILES for 6,7-dimethoxy-2-(2-phenylethyl)-3,1-benzoxazin-4-one is COc1cc2nc(CCc3ccccc3)oc(=O)c2cc1OC.
What is the InChIKey of 6,7-dimethoxy-2-(2-phenylethyl)-3,1-benzoxazin-4-one?
The InChIKey is VBQJDXHAAZYGDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO4/c1-21-15-10-13-14(11-16(15)22-2)19-17(23-18(13)20)9-8-12-6-4-3-5-7-12/h3-7,10-11H,8-9H2,1-2H3.
What are the key properties of 6,7-dimethoxy-2-(2-phenylethyl)-3,1-benzoxazin-4-one?
6,7-dimethoxy-2-(2-phenylethyl)-3,1-benzoxazin-4-one has a molecular weight of 311.34 g/mol, XLogP of 2.99, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethoxy-2-(2-phenylethyl)-3,1-benzoxazin-4-one is sourced from PubChem (CID 695645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).