4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,3-benzoxazin-2-one

C17H17NO5 — CID 123578924

IUPAC4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,3-benzoxazin-2-one
SMILESCOc1cc(C2NC(=O)Oc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C17H17NO5/c1-20-13-8-10(9-14(21-2)16(13)22-3)15-11-6-4-5-7-12(11)23-17(19)18-15/h4-9,15H,1-3H3,(H,18,19)
InChIKeyVQOXGOAHXUWAIM-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.90
Rot. Bonds4

About 4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,3-benzoxazin-2-one

4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,3-benzoxazin-2-one (PubChem CID 123578924) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,3-benzoxazin-2-one.

Molecular Properties

Compound Name4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,3-benzoxazin-2-one
PubChem CID123578924
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,3-benzoxazin-2-one
SMILESCOc1cc(C2NC(=O)Oc3ccccc32)cc(OC)c1OC
InChIInChI=1S/C17H17NO5/c1-20-13-8-10(9-14(21-2)16(13)22-3)15-11-6-4-5-7-12(11)23-17(19)18-15/h4-9,15H,1-3H3,(H,18,19)
InChIKeyVQOXGOAHXUWAIM-UHFFFAOYSA-N
XLogP2.90
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.33
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,3-benzoxazin-2-one?
The IUPAC name of 4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,3-benzoxazin-2-one (CID 123578924) is 4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,3-benzoxazin-2-one.
What is the SMILES notation for 4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,3-benzoxazin-2-one?
The canonical SMILES for 4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,3-benzoxazin-2-one is COc1cc(C2NC(=O)Oc3ccccc32)cc(OC)c1OC.
What is the InChIKey of 4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,3-benzoxazin-2-one?
The InChIKey is VQOXGOAHXUWAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-20-13-8-10(9-14(21-2)16(13)22-3)15-11-6-4-5-7-12(11)23-17(19)18-15/h4-9,15H,1-3H3,(H,18,19).
What are the key properties of 4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,3-benzoxazin-2-one?
4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,3-benzoxazin-2-one has a molecular weight of 315.33 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,3-benzoxazin-2-one is sourced from PubChem (CID 123578924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).