4-[4-(1-carboxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid

C16H17NO7 — CID 82026250

IUPAC4-[4-(1-carboxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
SMILESCCC(C(=O)O)N1C(=O)COc2ccc(C(=O)CCC(=O)O)cc21
InChIInChI=1S/C16H17NO7/c1-2-10(16(22)23)17-11-7-9(12(18)4-6-15(20)21)3-5-13(11)24-8-14(17)19/h3,5,7,10H,2,4,6,8H2,1H3,(H,20,21)(H,22,23)
InChIKeyZULPZRMWXDZUBJ-UHFFFAOYSA-N
MW335.31 g/mol
LogP1.32
Rot. Bonds7

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

4-[4-(1-carboxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid (PubChem CID 82026250) has the molecular formula C16H17NO7 and a molecular weight of 335.31 g/mol. Its IUPAC name is 4-[4-(1-carboxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(1-carboxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
PubChem CID82026250
Molecular FormulaC16H17NO7
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Name4-[4-(1-carboxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
SMILESCCC(C(=O)O)N1C(=O)COc2ccc(C(=O)CCC(=O)O)cc21
InChIInChI=1S/C16H17NO7/c1-2-10(16(22)23)17-11-7-9(12(18)4-6-15(20)21)3-5-13(11)24-8-14(17)19/h3,5,7,10H,2,4,6,8H2,1H3,(H,20,21)(H,22,23)
InChIKeyZULPZRMWXDZUBJ-UHFFFAOYSA-N
XLogP1.32
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

4-[4-(1-carboxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026249
methyl 2-(6-acetyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 82019547
3-[[2-(4-ethyl-3-oxo-1,4-benzoxazin-6-yl)-2-oxoethyl]-methylamino]propanoic acid
CID 94723734
3-(4-methyl-3-oxo-1,4-benzoxazin-6-yl)-3-oxopropanoic acid
CID 116917982
2-(7-nitro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 82142713
2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 82346034
2-aminobutanoic acid;4-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxobutanoic acid
CID 67984959
4-methyl-6-(3-piperazin-1-ylpropanoyl)-1,4-benzoxazin-3-one
CID 82095735
2-(6-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoic acid
CID 3291345
2-(6-acetyl-2,3-dihydro-1,4-benzoxazin-4-yl)butanoic acid
CID 82025451
2-[6-(2-chloropropanoyl)-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019458
2-(6-acetyl-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 82022039

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-carboxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(1-carboxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid (CID 82026250) is 4-[4-(1-carboxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(1-carboxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(1-carboxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid is CCC(C(=O)O)N1C(=O)COc2ccc(C(=O)CCC(=O)O)cc21.
What is the InChIKey of 4-[4-(1-carboxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid?
The InChIKey is ZULPZRMWXDZUBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO7/c1-2-10(16(22)23)17-11-7-9(12(18)4-6-15(20)21)3-5-13(11)24-8-14(17)19/h3,5,7,10H,2,4,6,8H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 4-[4-(1-carboxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid?
4-[4-(1-carboxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid has a molecular weight of 335.31 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-carboxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid is sourced from PubChem (CID 82026250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).