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

C17H17NO5 — CID 666258

IUPAC2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
SMILESCOc1cc(C2NC(=O)c3ccccc3O2)cc(OC)c1OC
InChIInChI=1S/C17H17NO5/c1-20-13-8-10(9-14(21-2)15(13)22-3)17-18-16(19)11-6-4-5-7-12(11)23-17/h4-9,17H,1-3H3,(H,18,19)
InChIKeyFDNNIPRDWWXVPS-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.53
Rot. Bonds4

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

2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one (PubChem CID 666258) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one.

Molecular Properties

Compound Name2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
PubChem CID666258
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one
SMILESCOc1cc(C2NC(=O)c3ccccc3O2)cc(OC)c1OC
InChIInChI=1S/C17H17NO5/c1-20-13-8-10(9-14(21-2)15(13)22-3)17-18-16(19)11-6-4-5-7-12(11)23-17/h4-9,17H,1-3H3,(H,18,19)
InChIKeyFDNNIPRDWWXVPS-UHFFFAOYSA-N
XLogP2.53
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 ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one?
The IUPAC name of 2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one (CID 666258) is 2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one.
What is the SMILES notation for 2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one?
The canonical SMILES for 2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one is COc1cc(C2NC(=O)c3ccccc3O2)cc(OC)c1OC.
What is the InChIKey of 2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one?
The InChIKey is FDNNIPRDWWXVPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-20-13-8-10(9-14(21-2)15(13)22-3)17-18-16(19)11-6-4-5-7-12(11)23-17/h4-9,17H,1-3H3,(H,18,19).
What are the key properties of 2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one?
2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one has a molecular weight of 315.33 g/mol, XLogP of 2.53, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4,5-trimethoxyphenyl)-2,3-dihydro-1,3-benzoxazin-4-one is sourced from PubChem (CID 666258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).