methyl 2-[2-[2-(4-hexyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]-2-oxoacetate

C25H29NO6 — CID 20580627

IUPACmethyl 2-[2-[2-(4-hexyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]-2-oxoacetate
SMILESCCCCCCN1C(=O)C(CCOc2ccccc2C(=O)C(=O)OC)Oc2ccccc21
InChIInChI=1S/C25H29NO6/c1-3-4-5-10-16-26-19-12-7-9-14-21(19)32-22(24(26)28)15-17-31-20-13-8-6-11-18(20)23(27)25(29)30-2/h6-9,11-14,22H,3-5,10,15-17H2,1-2H3
InChIKeyICDHIHIXWSDUSY-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.19
Rot. Bonds11

About methyl 2-[2-[2-(4-hexyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]-2-oxoacetate

methyl 2-[2-[2-(4-hexyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]-2-oxoacetate (PubChem CID 20580627) has the molecular formula C25H29NO6 and a molecular weight of 439.51 g/mol. Its IUPAC name is methyl 2-[2-[2-(4-hexyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[2-[2-(4-hexyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]-2-oxoacetate
PubChem CID20580627
Molecular FormulaC25H29NO6
Molecular Weight439.51 g/mol
Exact Mass439.20
IUPAC Namemethyl 2-[2-[2-(4-hexyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]-2-oxoacetate
SMILESCCCCCCN1C(=O)C(CCOc2ccccc2C(=O)C(=O)OC)Oc2ccccc21
InChIInChI=1S/C25H29NO6/c1-3-4-5-10-16-26-19-12-7-9-14-21(19)32-22(24(26)28)15-17-31-20-13-8-6-11-18(20)23(27)25(29)30-2/h6-9,11-14,22H,3-5,10,15-17H2,1-2H3
InChIKeyICDHIHIXWSDUSY-UHFFFAOYSA-N
XLogP4.19
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[2-(4-hexyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]-2-oxoacetate?
The IUPAC name of methyl 2-[2-[2-(4-hexyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]-2-oxoacetate (CID 20580627) is methyl 2-[2-[2-(4-hexyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]-2-oxoacetate.
What is the SMILES notation for methyl 2-[2-[2-(4-hexyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]-2-oxoacetate?
The canonical SMILES for methyl 2-[2-[2-(4-hexyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]-2-oxoacetate is CCCCCCN1C(=O)C(CCOc2ccccc2C(=O)C(=O)OC)Oc2ccccc21.
What is the InChIKey of methyl 2-[2-[2-(4-hexyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]-2-oxoacetate?
The InChIKey is ICDHIHIXWSDUSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO6/c1-3-4-5-10-16-26-19-12-7-9-14-21(19)32-22(24(26)28)15-17-31-20-13-8-6-11-18(20)23(27)25(29)30-2/h6-9,11-14,22H,3-5,10,15-17H2,1-2H3.
What are the key properties of methyl 2-[2-[2-(4-hexyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]-2-oxoacetate?
methyl 2-[2-[2-(4-hexyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]-2-oxoacetate has a molecular weight of 439.51 g/mol, XLogP of 4.19, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[2-(4-hexyl-3-oxo-1,4-benzoxazin-2-yl)ethoxy]phenyl]-2-oxoacetate is sourced from PubChem (CID 20580627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).