2-[2-[2-[4-(5-cyano-5-methylhexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid

C26H30N2O5 — CID 11751299

IUPAC2-[2-[2-[4-(5-cyano-5-methylhexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
SMILESCC(C)(C#N)CCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIInChI=1S/C26H30N2O5/c1-26(2,18-27)14-7-8-15-28-20-10-4-6-12-22(20)33-23(25(28)31)13-16-32-21-11-5-3-9-19(21)17-24(29)30/h3-6,9-12,23H,7-8,13-17H2,1-2H3,(H,29,30)
InChIKeyUZIIQDCCNNDFDK-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.60
Rot. Bonds11

About 2-[2-[2-[4-(5-cyano-5-methylhexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid

2-[2-[2-[4-(5-cyano-5-methylhexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid (PubChem CID 11751299) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[2-[2-[4-(5-cyano-5-methylhexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-[2-[4-(5-cyano-5-methylhexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
PubChem CID11751299
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Name2-[2-[2-[4-(5-cyano-5-methylhexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid
SMILESCC(C)(C#N)CCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21
InChIInChI=1S/C26H30N2O5/c1-26(2,18-27)14-7-8-15-28-20-10-4-6-12-22(20)33-23(25(28)31)13-16-32-21-11-5-3-9-19(21)17-24(29)30/h3-6,9-12,23H,7-8,13-17H2,1-2H3,(H,29,30)
InChIKeyUZIIQDCCNNDFDK-UHFFFAOYSA-N
XLogP4.60
TPSA99.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-[4-(5-cyano-5-methylhexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The IUPAC name of 2-[2-[2-[4-(5-cyano-5-methylhexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid (CID 11751299) is 2-[2-[2-[4-(5-cyano-5-methylhexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid.
What is the SMILES notation for 2-[2-[2-[4-(5-cyano-5-methylhexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The canonical SMILES for 2-[2-[2-[4-(5-cyano-5-methylhexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid is CC(C)(C#N)CCCCN1C(=O)C(CCOc2ccccc2CC(=O)O)Oc2ccccc21.
What is the InChIKey of 2-[2-[2-[4-(5-cyano-5-methylhexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
The InChIKey is UZIIQDCCNNDFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O5/c1-26(2,18-27)14-7-8-15-28-20-10-4-6-12-22(20)33-23(25(28)31)13-16-32-21-11-5-3-9-19(21)17-24(29)30/h3-6,9-12,23H,7-8,13-17H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-[2-[4-(5-cyano-5-methylhexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid?
2-[2-[2-[4-(5-cyano-5-methylhexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid has a molecular weight of 450.54 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-[4-(5-cyano-5-methylhexyl)-3-oxo-1,4-benzoxazin-2-yl]ethoxy]phenyl]acetic acid is sourced from PubChem (CID 11751299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).