2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide

C26H23FN2O5 — CID 42847057

IUPAC2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCCc1cccc(OCC(=O)c2ccc3c(c2)N(CC(=O)Nc2ccc(F)cc2)C(=O)CO3)c1
InChIInChI=1S/C26H23FN2O5/c1-2-17-4-3-5-21(12-17)33-15-23(30)18-6-11-24-22(13-18)29(26(32)16-34-24)14-25(31)28-20-9-7-19(27)8-10-20/h3-13H,2,14-16H2,1H3,(H,28,31)
InChIKeyZCGIRZPVBGNAML-UHFFFAOYSA-N
MW462.48 g/mol
LogP4.01
Rot. Bonds8

About 2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide

2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide (PubChem CID 42847057) has the molecular formula C26H23FN2O5 and a molecular weight of 462.48 g/mol. Its IUPAC name is 2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide
PubChem CID42847057
Molecular FormulaC26H23FN2O5
Molecular Weight462.48 g/mol
Exact Mass462.16
IUPAC Name2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide
SMILESCCc1cccc(OCC(=O)c2ccc3c(c2)N(CC(=O)Nc2ccc(F)cc2)C(=O)CO3)c1
InChIInChI=1S/C26H23FN2O5/c1-2-17-4-3-5-21(12-17)33-15-23(30)18-6-11-24-22(13-18)29(26(32)16-34-24)14-25(31)28-20-9-7-19(27)8-10-20/h3-13H,2,14-16H2,1H3,(H,28,31)
InChIKeyZCGIRZPVBGNAML-UHFFFAOYSA-N
XLogP4.01
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.48
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-ethyl-2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 42847058
4-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-propan-2-ylbutanamide
CID 42846779
N-ethyl-2-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]acetamide
CID 42847180
2-[6-[2-(2-chlorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(3-fluorophenyl)acetamide
CID 46155446
N-(cyclopropylmethyl)-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 46034328
2-[6-[2-(3-fluorophenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 93319674
N-benzyl-2-[6-[2-(3,4-dimethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetamide
CID 46035693
ethyl 1-[2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]acetyl]piperidine-3-carboxylate
CID 46035592
N-[2-(diethylamino)ethyl]-5-[[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]methyl]furan-2-carboxamide
CID 46034326
N-butan-2-yl-2-[3-oxo-6-[2-(4-propylphenoxy)acetyl]-1,4-benzoxazin-4-yl]acetamide
CID 42846750
N-cyclohexyl-2-[3-oxo-6-(2-phenoxyacetyl)-1,4-benzoxazin-4-yl]acetamide
CID 42847182
N-(4-fluorophenyl)-2-[2-oxo-2-(3-oxo-4-propyl-1,4-benzoxazin-6-yl)ethyl]sulfonylacetamide
CID 23408497

Frequently Asked Questions

What is the IUPAC name of 2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide (CID 42847057) is 2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide is CCc1cccc(OCC(=O)c2ccc3c(c2)N(CC(=O)Nc2ccc(F)cc2)C(=O)CO3)c1.
What is the InChIKey of 2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide?
The InChIKey is ZCGIRZPVBGNAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN2O5/c1-2-17-4-3-5-21(12-17)33-15-23(30)18-6-11-24-22(13-18)29(26(32)16-34-24)14-25(31)28-20-9-7-19(27)8-10-20/h3-13H,2,14-16H2,1H3,(H,28,31).
What are the key properties of 2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide?
2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide has a molecular weight of 462.48 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[2-(3-ethylphenoxy)acetyl]-3-oxo-1,4-benzoxazin-4-yl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 42847057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).