4-[2-ethyl-4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid

C19H25NO5 — CID 82026270

IUPAC4-[2-ethyl-4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
SMILESCCC1Oc2ccc(C(=O)CCC(=O)O)cc2N(CCC(C)C)C1=O
InChIInChI=1S/C19H25NO5/c1-4-16-19(24)20(10-9-12(2)3)14-11-13(5-7-17(14)25-16)15(21)6-8-18(22)23/h5,7,11-12,16H,4,6,8-10H2,1-3H3,(H,22,23)
InChIKeyDPYXPBFTMJVXSF-UHFFFAOYSA-N
MW347.41 g/mol
LogP3.28
Rot. Bonds8

About 4-[2-ethyl-4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid

4-[2-ethyl-4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid (PubChem CID 82026270) has the molecular formula C19H25NO5 and a molecular weight of 347.41 g/mol. Its IUPAC name is 4-[2-ethyl-4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[2-ethyl-4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
PubChem CID82026270
Molecular FormulaC19H25NO5
Molecular Weight347.41 g/mol
Exact Mass347.17
IUPAC Name4-[2-ethyl-4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
SMILESCCC1Oc2ccc(C(=O)CCC(=O)O)cc2N(CCC(C)C)C1=O
InChIInChI=1S/C19H25NO5/c1-4-16-19(24)20(10-9-12(2)3)14-11-13(5-7-17(14)25-16)15(21)6-8-18(22)23/h5,7,11-12,16H,4,6,8-10H2,1-3H3,(H,22,23)
InChIKeyDPYXPBFTMJVXSF-UHFFFAOYSA-N
XLogP3.28
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.41
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-ethyl-4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid with MolForge

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Related Compounds

4-[4-(2-hydroxyethyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026275
3-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 82019467
4-[(2-ethyl-3-oxo-4-propyl-1,4-benzoxazin-6-yl)amino]-4-oxobutanoic acid
CID 82035006
6-(2-aminoacetyl)-2-ethyl-4-propan-2-yl-1,4-benzoxazin-3-one
CID 82339792
4-[4-(1-carboxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026249
6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82019477
2-[(2S)-6-chloro-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 7080943
6-hydroxy-2-methyl-4-(3-methylbutyl)-1,4-benzoxazin-3-one
CID 82063456
4-(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
CID 82533666
3-[3-[(2S)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid
CID 92942632
3-[3-[(2R)-2-ethyl-3-oxo-1,4-benzoxazin-4-yl]propanoylamino]propanoic acid
CID 92942633
3-[[2-(2-ethyl-6-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-methylamino]propanoic acid
CID 82032784

Frequently Asked Questions

What is the IUPAC name of 4-[2-ethyl-4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[2-ethyl-4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid (CID 82026270) is 4-[2-ethyl-4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[2-ethyl-4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[2-ethyl-4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid is CCC1Oc2ccc(C(=O)CCC(=O)O)cc2N(CCC(C)C)C1=O.
What is the InChIKey of 4-[2-ethyl-4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid?
The InChIKey is DPYXPBFTMJVXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO5/c1-4-16-19(24)20(10-9-12(2)3)14-11-13(5-7-17(14)25-16)15(21)6-8-18(22)23/h5,7,11-12,16H,4,6,8-10H2,1-3H3,(H,22,23).
What are the key properties of 4-[2-ethyl-4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid?
4-[2-ethyl-4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid has a molecular weight of 347.41 g/mol, XLogP of 3.28, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-ethyl-4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid is sourced from PubChem (CID 82026270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).