6-(4-ethoxyphenyl)-4H-1,4-benzoxazin-3-one

C16H15NO3 — CID 117001077

IUPAC6-(4-ethoxyphenyl)-4H-1,4-benzoxazin-3-one
SMILESCCOc1ccc(-c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C16H15NO3/c1-2-19-13-6-3-11(4-7-13)12-5-8-15-14(9-12)17-16(18)10-20-15/h3-9H,2,10H2,1H3,(H,17,18)
InChIKeyLOFRSHVNPDJAJM-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.08
Rot. Bonds3

About 6-(4-ethoxyphenyl)-4H-1,4-benzoxazin-3-one

6-(4-ethoxyphenyl)-4H-1,4-benzoxazin-3-one (PubChem CID 117001077) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 6-(4-ethoxyphenyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(4-ethoxyphenyl)-4H-1,4-benzoxazin-3-one
PubChem CID117001077
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name6-(4-ethoxyphenyl)-4H-1,4-benzoxazin-3-one
SMILESCCOc1ccc(-c2ccc3c(c2)NC(=O)CO3)cc1
InChIInChI=1S/C16H15NO3/c1-2-19-13-6-3-11(4-7-13)12-5-8-15-14(9-12)17-16(18)10-20-15/h3-9H,2,10H2,1H3,(H,17,18)
InChIKeyLOFRSHVNPDJAJM-UHFFFAOYSA-N
XLogP3.08
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(4-ethoxyphenyl)-2-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110770336
6-methoxy-4H-1,4-benzoxazin-3-one
CID 13204952
4-ethoxy-N-[(Z)-1-(3-oxo-4H-1,4-benzoxazin-6-yl)ethylideneamino]benzenesulfonamide
CID 9212611
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-(4-ethoxyphenyl)acetate
CID 22830641
3-(4-ethoxyanilino)-4-(3-oxo-4H-1,4-benzoxazin-7-yl)cyclobut-3-ene-1,2-dione
CID 20917467
N-(4-ethoxyphenyl)-3-[(3-oxo-4H-1,4-benzoxazin-6-yl)sulfonyl]propanamide
CID 22551344
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-[(4-ethoxybenzoyl)amino]acetate
CID 35663121
methyl 2-[(3-oxo-4H-1,4-benzoxazin-6-yl)oxy]acetate
CID 17233891
6-[6-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(4-methoxyphenyl)-2-pyridinyl]-4H-1,4-benzoxazin-3-one
CID 44722490
6-phosphanyl-4H-1,4-benzoxazin-3-one
CID 142138259
6-[2-(4-ethoxy-3-methoxyphenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 4800755
6-[2-(4-methoxyphenyl)-1,3-thiazol-4-yl]-4H-1,4-benzoxazin-3-one
CID 2455762

Frequently Asked Questions

What is the IUPAC name of 6-(4-ethoxyphenyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-(4-ethoxyphenyl)-4H-1,4-benzoxazin-3-one (CID 117001077) is 6-(4-ethoxyphenyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(4-ethoxyphenyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(4-ethoxyphenyl)-4H-1,4-benzoxazin-3-one is CCOc1ccc(-c2ccc3c(c2)NC(=O)CO3)cc1.
What is the InChIKey of 6-(4-ethoxyphenyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is LOFRSHVNPDJAJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-2-19-13-6-3-11(4-7-13)12-5-8-15-14(9-12)17-16(18)10-20-15/h3-9H,2,10H2,1H3,(H,17,18).
What are the key properties of 6-(4-ethoxyphenyl)-4H-1,4-benzoxazin-3-one?
6-(4-ethoxyphenyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 269.30 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-ethoxyphenyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 117001077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).