4-(2-phenylmethoxyethyl)-8-(2,2,2-trifluoroethoxy)-1,4-benzoxazin-3-one

C19H18F3NO4 — CID 21349849

IUPAC4-(2-phenylmethoxyethyl)-8-(2,2,2-trifluoroethoxy)-1,4-benzoxazin-3-one
SMILESO=C1COc2c(OCC(F)(F)F)cccc2N1CCOCc1ccccc1
InChIInChI=1S/C19H18F3NO4/c20-19(21,22)13-27-16-8-4-7-15-18(16)26-12-17(24)23(15)9-10-25-11-14-5-2-1-3-6-14/h1-8H,9-13H2
InChIKeyIFHRYPWQAIYEGL-UHFFFAOYSA-N
MW381.35 g/mol
LogP3.57
Rot. Bonds7

About 4-(2-phenylmethoxyethyl)-8-(2,2,2-trifluoroethoxy)-1,4-benzoxazin-3-one

4-(2-phenylmethoxyethyl)-8-(2,2,2-trifluoroethoxy)-1,4-benzoxazin-3-one (PubChem CID 21349849) has the molecular formula C19H18F3NO4 and a molecular weight of 381.35 g/mol. Its IUPAC name is 4-(2-phenylmethoxyethyl)-8-(2,2,2-trifluoroethoxy)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-(2-phenylmethoxyethyl)-8-(2,2,2-trifluoroethoxy)-1,4-benzoxazin-3-one
PubChem CID21349849
Molecular FormulaC19H18F3NO4
Molecular Weight381.35 g/mol
Exact Mass381.12
IUPAC Name4-(2-phenylmethoxyethyl)-8-(2,2,2-trifluoroethoxy)-1,4-benzoxazin-3-one
SMILESO=C1COc2c(OCC(F)(F)F)cccc2N1CCOCc1ccccc1
InChIInChI=1S/C19H18F3NO4/c20-19(21,22)13-27-16-8-4-7-15-18(16)26-12-17(24)23(15)9-10-25-11-14-5-2-1-3-6-14/h1-8H,9-13H2
InChIKeyIFHRYPWQAIYEGL-UHFFFAOYSA-N
XLogP3.57
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.35
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-fluoro-N-(2-phenoxyphenyl)acetamide
CID 68334393
4-(4-Methoxy-benzyl)-4H-benzo[1,4]oxazin-3-one
CID 1431724
1-(2,3-Dihydro-benzo[1,4]dioxin-5-yl)-4-(4-phenyl-butyl)-piperazine; hydrochloride
CID 10405775
1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-4-(4-phenylbutyl)piperazine;hydrochloride
CID 45261114
1-(2,3-Dihydro-1,4-benzodioxin-5-yl)-4-(2-phenylethyl)piperazine;hydrochloride
CID 45264937
4-(4-fluorobenzyl)-2-methyl-2H-1,4-benzoxazin-3(4H)-one
CID 3227582
2-Methoxy-N-[4-(4-methyl-benzyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-7-yl]-acetamide
CID 6488708
methyl 4-[(4-methylphenoxy)acetyl]-3,4-dihydro-2H-1,4-benzoxazine-2-carboxylate
CID 16435465
N-[4-(2-Fluoro-benzyl)-3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-7-yl]-2-methoxy-acetamide
CID 18524667
1-Benzyl-4-(2,3-dihydro-benzo[1,4]dioxin-5-yl)-piperazine
CID 9995549
7-[3-(trifluoromethyl)anilino]-4H-1,4-benzoxazin-3-one
CID 86342395
1-[(2-Ethoxyphenoxy)acetyl]-1,2,3,4-tetrahydroquinoline
CID 731799

Frequently Asked Questions

What is the IUPAC name of 4-(2-phenylmethoxyethyl)-8-(2,2,2-trifluoroethoxy)-1,4-benzoxazin-3-one?
The IUPAC name of 4-(2-phenylmethoxyethyl)-8-(2,2,2-trifluoroethoxy)-1,4-benzoxazin-3-one (CID 21349849) is 4-(2-phenylmethoxyethyl)-8-(2,2,2-trifluoroethoxy)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-(2-phenylmethoxyethyl)-8-(2,2,2-trifluoroethoxy)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-(2-phenylmethoxyethyl)-8-(2,2,2-trifluoroethoxy)-1,4-benzoxazin-3-one is O=C1COc2c(OCC(F)(F)F)cccc2N1CCOCc1ccccc1.
What is the InChIKey of 4-(2-phenylmethoxyethyl)-8-(2,2,2-trifluoroethoxy)-1,4-benzoxazin-3-one?
The InChIKey is IFHRYPWQAIYEGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3NO4/c20-19(21,22)13-27-16-8-4-7-15-18(16)26-12-17(24)23(15)9-10-25-11-14-5-2-1-3-6-14/h1-8H,9-13H2.
What are the key properties of 4-(2-phenylmethoxyethyl)-8-(2,2,2-trifluoroethoxy)-1,4-benzoxazin-3-one?
4-(2-phenylmethoxyethyl)-8-(2,2,2-trifluoroethoxy)-1,4-benzoxazin-3-one has a molecular weight of 381.35 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-phenylmethoxyethyl)-8-(2,2,2-trifluoroethoxy)-1,4-benzoxazin-3-one is sourced from PubChem (CID 21349849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).