[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

C19H16ClNO5 — CID 7737413

IUPAC[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESO=C(CCN1C(=O)COc2ccccc21)OCC(=O)c1ccccc1Cl
InChIInChI=1S/C19H16ClNO5/c20-14-6-2-1-5-13(14)16(22)11-26-19(24)9-10-21-15-7-3-4-8-17(15)25-12-18(21)23/h1-8H,9-12H2
InChIKeyNGGBIKKBIPZZHP-UHFFFAOYSA-N
MW373.79 g/mol
LogP2.88
Rot. Bonds6

About [2-(2-chlorophenyl)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate

[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 7737413) has the molecular formula C19H16ClNO5 and a molecular weight of 373.79 g/mol. Its IUPAC name is [2-(2-chlorophenyl)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Name[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID7737413
Molecular FormulaC19H16ClNO5
Molecular Weight373.79 g/mol
Exact Mass373.07
IUPAC Name[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESO=C(CCN1C(=O)COc2ccccc21)OCC(=O)c1ccccc1Cl
InChIInChI=1S/C19H16ClNO5/c20-14-6-2-1-5-13(14)16(22)11-26-19(24)9-10-21-15-7-3-4-8-17(15)25-12-18(21)23/h1-8H,9-12H2
InChIKeyNGGBIKKBIPZZHP-UHFFFAOYSA-N
XLogP2.88
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.79
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[2-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737555
[2-[1-(3-methoxypropyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 27791419
[2-(methylcarbamoylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737431
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
[2-(cyclopentylamino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9463774
[2-[[(2S)-butan-2-yl]amino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737385
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737560
[2-oxo-2-(N-prop-2-enylanilino)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 8645106
[2-[(2-fluorophenyl)methylamino]-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 8645330
[2-(2-methoxyanilino)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737344
(1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 45355034
[2-oxo-2-(5-phenyl-3,4-dihydropyrazol-2-yl)ethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 7737535

Frequently Asked Questions

What is the IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of [2-(2-chlorophenyl)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 7737413) is [2-(2-chlorophenyl)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for [2-(2-chlorophenyl)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for [2-(2-chlorophenyl)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is O=C(CCN1C(=O)COc2ccccc21)OCC(=O)c1ccccc1Cl.
What is the InChIKey of [2-(2-chlorophenyl)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is NGGBIKKBIPZZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClNO5/c20-14-6-2-1-5-13(14)16(22)11-26-19(24)9-10-21-15-7-3-4-8-17(15)25-12-18(21)23/h1-8H,9-12H2.
What are the key properties of [2-(2-chlorophenyl)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate?
[2-(2-chlorophenyl)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 373.79 g/mol, XLogP of 2.88, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chlorophenyl)-2-oxoethyl] 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 7737413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).