[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate

C23H25NO7 — CID 55306326

IUPAC[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1OCCC(C)C
InChIInChI=1S/C23H25NO7/c1-14(2)8-9-29-20-7-5-16(11-21(20)28-3)23(27)31-12-18(25)15-4-6-19-17(10-15)24-22(26)13-30-19/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,24,26)
InChIKeySYMTZNCVWOXJJM-UHFFFAOYSA-N
MW427.45 g/mol
LogP3.49
Rot. Bonds9

About [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate (PubChem CID 55306326) has the molecular formula C23H25NO7 and a molecular weight of 427.45 g/mol. Its IUPAC name is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate.

Molecular Properties

Compound Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
PubChem CID55306326
Molecular FormulaC23H25NO7
Molecular Weight427.45 g/mol
Exact Mass427.16
IUPAC Name[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate
SMILESCOc1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1OCCC(C)C
InChIInChI=1S/C23H25NO7/c1-14(2)8-9-29-20-7-5-16(11-21(20)28-3)23(27)31-12-18(25)15-4-6-19-17(10-15)24-22(26)13-30-19/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,24,26)
InChIKeySYMTZNCVWOXJJM-UHFFFAOYSA-N
XLogP3.49
TPSA100.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.45
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate with MolForge

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Related Compounds

[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-ethoxy-4-propoxybenzoate
CID 2644929
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-(ethoxymethyl)-4-methoxybenzoate
CID 8618909
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 2116327
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-(diethylamino)benzoate
CID 2111665
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 4-methoxy-1-phenylpyrazole-3-carboxylate
CID 8703414
6-(2-aminooxyacetyl)-4H-1,4-benzoxazin-3-one
CID 83967692
[2-(1,3-benzodioxol-5-yl)-2-oxoethyl] 3-methoxy-4-(2-methylpropoxy)benzoate
CID 7194505
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 1-propan-2-ylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 55490841
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] (E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoate
CID 7791063
butyl 3-oxo-4H-1,4-benzoxazine-6-carboxylate
CID 112724842
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-chlorobenzoate
CID 2409679
methyl 3-nitro-4-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethoxy]benzoate
CID 30122529

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The IUPAC name of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate (CID 55306326) is [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate.
What is the SMILES notation for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The canonical SMILES for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate is COc1cc(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)ccc1OCCC(C)C.
What is the InChIKey of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
The InChIKey is SYMTZNCVWOXJJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO7/c1-14(2)8-9-29-20-7-5-16(11-21(20)28-3)23(27)31-12-18(25)15-4-6-19-17(10-15)24-22(26)13-30-19/h4-7,10-11,14H,8-9,12-13H2,1-3H3,(H,24,26).
What are the key properties of [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate?
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate has a molecular weight of 427.45 g/mol, XLogP of 3.49, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3-methoxy-4-(3-methylbutoxy)benzoate is sourced from PubChem (CID 55306326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).