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

C17H17NO5 — CID 10686792

IUPAC2-(3,4,5-trimethoxyphenyl)-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(C2Oc3ccccc3NC2=O)cc(OC)c1OC
InChIInChI=1S/C17H17NO5/c1-20-13-8-10(9-14(21-2)16(13)22-3)15-17(19)18-11-6-4-5-7-12(11)23-15/h4-9,15H,1-3H3,(H,18,19)
InChIKeyKIXLAGFXDKAHTC-UHFFFAOYSA-N
MW315.33 g/mol
LogP2.78
Rot. Bonds4

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

2-(3,4,5-trimethoxyphenyl)-4H-1,4-benzoxazin-3-one (PubChem CID 10686792) has the molecular formula C17H17NO5 and a molecular weight of 315.33 g/mol. Its IUPAC name is 2-(3,4,5-trimethoxyphenyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-(3,4,5-trimethoxyphenyl)-4H-1,4-benzoxazin-3-one
PubChem CID10686792
Molecular FormulaC17H17NO5
Molecular Weight315.33 g/mol
Exact Mass315.11
IUPAC Name2-(3,4,5-trimethoxyphenyl)-4H-1,4-benzoxazin-3-one
SMILESCOc1cc(C2Oc3ccccc3NC2=O)cc(OC)c1OC
InChIInChI=1S/C17H17NO5/c1-20-13-8-10(9-14(21-2)16(13)22-3)15-17(19)18-11-6-4-5-7-12(11)23-15/h4-9,15H,1-3H3,(H,18,19)
InChIKeyKIXLAGFXDKAHTC-UHFFFAOYSA-N
XLogP2.78
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 ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,4,5-trimethoxyphenyl)-3H-2-benzofuran-1-one
CID 59921138
2-(2,2-difluoro-1,3-benzodioxol-5-yl)-4H-1,4-benzoxazin-3-one
CID 173238633
(2S)-2-(5-bromo-2-methylphenyl)-4H-1,4-benzoxazin-3-one
CID 59104534
4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1,3-benzoxazin-2-one
CID 123578924
8-methoxy-3-oxo-2-phenyl-4H-1,4-benzoxazine-6-carbaldehyde
CID 82154067
(2R)-N-(5-chloro-2-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 98370706
2-amino-4H-1,4-benzoxazin-3-one
CID 10607101
2,4-dimethoxy-N-[(3-oxo-4H-1,4-benzoxazin-2-yl)methyl]benzenesulfonamide
CID 110404413
1-(3,4,5-trimethoxyphenyl)-1H-furo[3,4-c]pyridin-3-one
CID 139864325
(9S,11R)-11-(2-methoxyphenyl)-9-(3,4,5-trimethoxyphenyl)-8-oxa-12,13,15,17-tetrazatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,13,15-hexaene
CID 2145907
N-[(4-methoxyphenyl)methyl]-2-[(2S)-3-oxo-4H-1,4-benzoxazin-2-yl]acetamide
CID 7481010
(2R)-6-nitro-2-phenyl-4H-1,4-benzoxazin-3-one
CID 52515478

Frequently Asked Questions

What is the IUPAC name of 2-(3,4,5-trimethoxyphenyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 2-(3,4,5-trimethoxyphenyl)-4H-1,4-benzoxazin-3-one (CID 10686792) is 2-(3,4,5-trimethoxyphenyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-(3,4,5-trimethoxyphenyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 2-(3,4,5-trimethoxyphenyl)-4H-1,4-benzoxazin-3-one is COc1cc(C2Oc3ccccc3NC2=O)cc(OC)c1OC.
What is the InChIKey of 2-(3,4,5-trimethoxyphenyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is KIXLAGFXDKAHTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5/c1-20-13-8-10(9-14(21-2)16(13)22-3)15-17(19)18-11-6-4-5-7-12(11)23-15/h4-9,15H,1-3H3,(H,18,19).
What are the key properties of 2-(3,4,5-trimethoxyphenyl)-4H-1,4-benzoxazin-3-one?
2-(3,4,5-trimethoxyphenyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 315.33 g/mol, XLogP of 2.78, 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)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 10686792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).