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

C17H19NO7 — CID 82026249

IUPAC4-[4-(1-carboxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
SMILESCCC(C(=O)O)N1C(=O)C(C)Oc2ccc(C(=O)CCC(=O)O)cc21
InChIInChI=1S/C17H19NO7/c1-3-11(17(23)24)18-12-8-10(13(19)5-7-15(20)21)4-6-14(12)25-9(2)16(18)22/h4,6,8-9,11H,3,5,7H2,1-2H3,(H,20,21)(H,23,24)
InChIKeyPDSMIKLURDZCFC-UHFFFAOYSA-N
MW349.34 g/mol
LogP1.71
Rot. Bonds7

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

4-[4-(1-carboxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid (PubChem CID 82026249) has the molecular formula C17H19NO7 and a molecular weight of 349.34 g/mol. Its IUPAC name is 4-[4-(1-carboxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[4-(1-carboxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
PubChem CID82026249
Molecular FormulaC17H19NO7
Molecular Weight349.34 g/mol
Exact Mass349.12
IUPAC Name4-[4-(1-carboxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
SMILESCCC(C(=O)O)N1C(=O)C(C)Oc2ccc(C(=O)CCC(=O)O)cc21
InChIInChI=1S/C17H19NO7/c1-3-11(17(23)24)18-12-8-10(13(19)5-7-15(20)21)4-6-14(12)25-9(2)16(18)22/h4,6,8-9,11H,3,5,7H2,1-2H3,(H,20,21)(H,23,24)
InChIKeyPDSMIKLURDZCFC-UHFFFAOYSA-N
XLogP1.71
TPSA121.21 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Launch Full Analysis

Related Compounds

2-(6-fluoro-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 82142720
4-[4-(1-carboxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026250
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
6-butanoyl-2-methyl-4-propyl-1,4-benzoxazin-3-one
CID 82019477
3-methyl-4-(2-methyl-3-oxo-4-propan-2-yl-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
CID 15035912
ethyl 2-(6-formyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 82025187
3-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]-propylamino]propanoic acid
CID 84568993
4-[2-ethyl-4-(3-methylbutyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026270
2-[6-(2-chloroacetyl)-2-methyl-3-oxo-1,4-benzoxazin-4-yl]acetic acid
CID 82019444
4-(4-acetyl-2-methyl-2,3-dihydro-1,4-benzoxazin-6-yl)-4-oxobutanoic acid
CID 82533666
2-[[2-(6-butanoyl-2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]-3-hydroxybutanoic acid
CID 84566414

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-carboxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid?
The IUPAC name of 4-[4-(1-carboxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid (CID 82026249) is 4-[4-(1-carboxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid.
What is the SMILES notation for 4-[4-(1-carboxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid?
The canonical SMILES for 4-[4-(1-carboxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid is CCC(C(=O)O)N1C(=O)C(C)Oc2ccc(C(=O)CCC(=O)O)cc21.
What is the InChIKey of 4-[4-(1-carboxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid?
The InChIKey is PDSMIKLURDZCFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO7/c1-3-11(17(23)24)18-12-8-10(13(19)5-7-15(20)21)4-6-14(12)25-9(2)16(18)22/h4,6,8-9,11H,3,5,7H2,1-2H3,(H,20,21)(H,23,24).
What are the key properties of 4-[4-(1-carboxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid?
4-[4-(1-carboxypropyl)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid has a molecular weight of 349.34 g/mol, XLogP of 1.71, 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)-2-methyl-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid is sourced from PubChem (CID 82026249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).