2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid

C25H25NO5 — CID 4630913

IUPAC2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O
InChIInChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)
InChIKeyWMUIIGVAWPWQAW-UHFFFAOYSA-N
MW419.48 g/mol
LogP5.04
Rot. Bonds9

About 2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid

2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid (PubChem CID 4630913) has the molecular formula C25H25NO5 and a molecular weight of 419.48 g/mol. Its IUPAC name is 2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
PubChem CID4630913
Molecular FormulaC25H25NO5
Molecular Weight419.48 g/mol
Exact Mass419.17
IUPAC Name2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O
InChIInChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28)
InChIKeyWMUIIGVAWPWQAW-UHFFFAOYSA-N
XLogP5.04
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.48
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_666_B(3)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid (CID 4630913) is 2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid is CCOC(Cc1ccc(OCCN2c3ccccc3Oc3ccccc32)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid?
The InChIKey is WMUIIGVAWPWQAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25NO5/c1-2-29-24(25(27)28)17-18-11-13-19(14-12-18)30-16-15-26-20-7-3-5-9-22(20)31-23-10-6-4-8-21(23)26/h3-14,24H,2,15-17H2,1H3,(H,27,28).
What are the key properties of 2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid?
2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid has a molecular weight of 419.48 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-(2-phenoxazin-10-ylethoxy)phenyl]propanoic acid is sourced from PubChem (CID 4630913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).