4-O-ethyl 2-O-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

C20H20N2O7 — CID 2700849

IUPAC4-O-ethyl 2-O-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1C
InChIInChI=1S/C20H20N2O7/c1-4-27-19(25)17-10(2)18(21-11(17)3)20(26)29-8-14(23)12-5-6-15-13(7-12)22-16(24)9-28-15/h5-7,21H,4,8-9H2,1-3H3,(H,22,24)
InChIKeyAXCQAQSHMZLJBH-UHFFFAOYSA-N
MW400.39 g/mol
LogP2.18
Rot. Bonds6

About 4-O-ethyl 2-O-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate

4-O-ethyl 2-O-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (PubChem CID 2700849) has the molecular formula C20H20N2O7 and a molecular weight of 400.39 g/mol. Its IUPAC name is 4-O-ethyl 2-O-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.

Molecular Properties

Compound Name4-O-ethyl 2-O-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
PubChem CID2700849
Molecular FormulaC20H20N2O7
Molecular Weight400.39 g/mol
Exact Mass400.13
IUPAC Name4-O-ethyl 2-O-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1C
InChIInChI=1S/C20H20N2O7/c1-4-27-19(25)17-10(2)18(21-11(17)3)20(26)29-8-14(23)12-5-6-15-13(7-12)22-16(24)9-28-15/h5-7,21H,4,8-9H2,1-3H3,(H,22,24)
InChIKeyAXCQAQSHMZLJBH-UHFFFAOYSA-N
XLogP2.18
TPSA123.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.39
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-O-ethyl 2-O-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The IUPAC name of 4-O-ethyl 2-O-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate (CID 2700849) is 4-O-ethyl 2-O-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate.
What is the SMILES notation for 4-O-ethyl 2-O-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The canonical SMILES for 4-O-ethyl 2-O-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)OCC(=O)c2ccc3c(c2)NC(=O)CO3)c1C.
What is the InChIKey of 4-O-ethyl 2-O-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
The InChIKey is AXCQAQSHMZLJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O7/c1-4-27-19(25)17-10(2)18(21-11(17)3)20(26)29-8-14(23)12-5-6-15-13(7-12)22-16(24)9-28-15/h5-7,21H,4,8-9H2,1-3H3,(H,22,24).
What are the key properties of 4-O-ethyl 2-O-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate?
4-O-ethyl 2-O-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate has a molecular weight of 400.39 g/mol, XLogP of 2.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-ethyl 2-O-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate is sourced from PubChem (CID 2700849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).