2-[[3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]phenyl]methoxy]propanoic acid

C26H27NO5 — CID 69311260

IUPAC2-[[3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]phenyl]methoxy]propanoic acid
SMILESCC(OCc1cccc(-c2ccc(OCCN3CCOc4ccccc43)cc2)c1)C(=O)O
InChIInChI=1S/C26H27NO5/c1-19(26(28)29)32-18-20-5-4-6-22(17-20)21-9-11-23(12-10-21)30-15-13-27-14-16-31-25-8-3-2-7-24(25)27/h2-12,17,19H,13-16,18H2,1H3,(H,28,29)
InChIKeyVFLZODABYLQOPS-UHFFFAOYSA-N
MW433.50 g/mol
LogP4.62
Rot. Bonds9

About 2-[[3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]phenyl]methoxy]propanoic acid

2-[[3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]phenyl]methoxy]propanoic acid (PubChem CID 69311260) has the molecular formula C26H27NO5 and a molecular weight of 433.50 g/mol. Its IUPAC name is 2-[[3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]phenyl]methoxy]propanoic acid.

Molecular Properties

Compound Name2-[[3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]phenyl]methoxy]propanoic acid
PubChem CID69311260
Molecular FormulaC26H27NO5
Molecular Weight433.50 g/mol
Exact Mass433.19
IUPAC Name2-[[3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]phenyl]methoxy]propanoic acid
SMILESCC(OCc1cccc(-c2ccc(OCCN3CCOc4ccccc43)cc2)c1)C(=O)O
InChIInChI=1S/C26H27NO5/c1-19(26(28)29)32-18-20-5-4-6-22(17-20)21-9-11-23(12-10-21)30-15-13-27-14-16-31-25-8-3-2-7-24(25)27/h2-12,17,19H,13-16,18H2,1H3,(H,28,29)
InChIKeyVFLZODABYLQOPS-UHFFFAOYSA-N
XLogP4.62
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]phenyl]methoxy]propanoic acid?
The IUPAC name of 2-[[3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]phenyl]methoxy]propanoic acid (CID 69311260) is 2-[[3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]phenyl]methoxy]propanoic acid.
What is the SMILES notation for 2-[[3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]phenyl]methoxy]propanoic acid?
The canonical SMILES for 2-[[3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]phenyl]methoxy]propanoic acid is CC(OCc1cccc(-c2ccc(OCCN3CCOc4ccccc43)cc2)c1)C(=O)O.
What is the InChIKey of 2-[[3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]phenyl]methoxy]propanoic acid?
The InChIKey is VFLZODABYLQOPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO5/c1-19(26(28)29)32-18-20-5-4-6-22(17-20)21-9-11-23(12-10-21)30-15-13-27-14-16-31-25-8-3-2-7-24(25)27/h2-12,17,19H,13-16,18H2,1H3,(H,28,29).
What are the key properties of 2-[[3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]phenyl]methoxy]propanoic acid?
2-[[3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]phenyl]methoxy]propanoic acid has a molecular weight of 433.50 g/mol, XLogP of 4.62, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]phenyl]phenyl]methoxy]propanoic acid is sourced from PubChem (CID 69311260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).