4-ethyl-7-methyl-2-(2-oxopentyl)-1,4-benzoxazin-3-one

C16H21NO3 — CID 144704127

IUPAC4-ethyl-7-methyl-2-(2-oxopentyl)-1,4-benzoxazin-3-one
SMILESCCCC(=O)CC1Oc2cc(C)ccc2N(CC)C1=O
InChIInChI=1S/C16H21NO3/c1-4-6-12(18)10-15-16(19)17(5-2)13-8-7-11(3)9-14(13)20-15/h7-9,15H,4-6,10H2,1-3H3
InChIKeyPPLNVIQVTIWFHD-UHFFFAOYSA-N
MW275.35 g/mol
LogP2.87
Rot. Bonds5

About 4-ethyl-7-methyl-2-(2-oxopentyl)-1,4-benzoxazin-3-one

4-ethyl-7-methyl-2-(2-oxopentyl)-1,4-benzoxazin-3-one (PubChem CID 144704127) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is 4-ethyl-7-methyl-2-(2-oxopentyl)-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name4-ethyl-7-methyl-2-(2-oxopentyl)-1,4-benzoxazin-3-one
PubChem CID144704127
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Name4-ethyl-7-methyl-2-(2-oxopentyl)-1,4-benzoxazin-3-one
SMILESCCCC(=O)CC1Oc2cc(C)ccc2N(CC)C1=O
InChIInChI=1S/C16H21NO3/c1-4-6-12(18)10-15-16(19)17(5-2)13-8-7-11(3)9-14(13)20-15/h7-9,15H,4-6,10H2,1-3H3
InChIKeyPPLNVIQVTIWFHD-UHFFFAOYSA-N
XLogP2.87
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[4-(2-amino-2-oxoethyl)-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025780
2-[4-[2-(dimethylamino)ethyl]-7-methyl-3-oxo-1,4-benzoxazin-2-yl]acetic acid
CID 82025800
4-(3-aminopropyl)-2-ethyl-7-methyl-1,4-benzoxazin-3-one
CID 82142370
methyl (2R)-2,4-diethyl-3-oxo-1,4-benzoxazine-7-carboxylate
CID 10635262
2-[(2S)-2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 94063588
2-(2,7-dimethyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 53016064
(2R)-2,4-diethyl-1,4-benzoxazin-3-one
CID 140970605
2-ethyl-7-methyl-4-[(2-phenylphenyl)methyl]-1,4-benzoxazin-3-one
CID 102222674
2-(4,6-dimethyl-3-oxo-1,4-benzoxazin-2-yl)acetic acid
CID 82025526
2-[7-methyl-3-oxo-4-[(5,6,7-trifluoro-1,3-benzothiazol-2-yl)methyl]-1,4-benzoxazin-2-yl]acetic acid
CID 19044541
2-butyl-4-ethyl-7-methyl-1,4-benzoxazin-3-one;2-chloro-4-[(4-methyl-6-oxooct-1-en-2-yl)amino]benzonitrile;ethane
CID 144704145
7-amino-2-ethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 82019360

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-7-methyl-2-(2-oxopentyl)-1,4-benzoxazin-3-one?
The IUPAC name of 4-ethyl-7-methyl-2-(2-oxopentyl)-1,4-benzoxazin-3-one (CID 144704127) is 4-ethyl-7-methyl-2-(2-oxopentyl)-1,4-benzoxazin-3-one.
What is the SMILES notation for 4-ethyl-7-methyl-2-(2-oxopentyl)-1,4-benzoxazin-3-one?
The canonical SMILES for 4-ethyl-7-methyl-2-(2-oxopentyl)-1,4-benzoxazin-3-one is CCCC(=O)CC1Oc2cc(C)ccc2N(CC)C1=O.
What is the InChIKey of 4-ethyl-7-methyl-2-(2-oxopentyl)-1,4-benzoxazin-3-one?
The InChIKey is PPLNVIQVTIWFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3/c1-4-6-12(18)10-15-16(19)17(5-2)13-8-7-11(3)9-14(13)20-15/h7-9,15H,4-6,10H2,1-3H3.
What are the key properties of 4-ethyl-7-methyl-2-(2-oxopentyl)-1,4-benzoxazin-3-one?
4-ethyl-7-methyl-2-(2-oxopentyl)-1,4-benzoxazin-3-one has a molecular weight of 275.35 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-7-methyl-2-(2-oxopentyl)-1,4-benzoxazin-3-one is sourced from PubChem (CID 144704127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).