2-ethoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoic acid

C26H26O5 — CID 11811825

IUPAC2-ethoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCC2c3ccccc3Oc3ccccc32)cc1)C(=O)O
InChIInChI=1S/C26H26O5/c1-2-29-25(26(27)28)17-18-11-13-19(14-12-18)30-16-15-20-21-7-3-5-9-23(21)31-24-10-6-4-8-22(20)24/h3-14,20,25H,2,15-17H2,1H3,(H,27,28)
InChIKeyDSPWOPXVRYCAHU-UHFFFAOYSA-N
MW418.49 g/mol
LogP5.43
Rot. Bonds9

About 2-ethoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoic acid

2-ethoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoic acid (PubChem CID 11811825) has the molecular formula C26H26O5 and a molecular weight of 418.49 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoic acid
PubChem CID11811825
Molecular FormulaC26H26O5
Molecular Weight418.49 g/mol
Exact Mass418.18
IUPAC Name2-ethoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCC2c3ccccc3Oc3ccccc32)cc1)C(=O)O
InChIInChI=1S/C26H26O5/c1-2-29-25(26(27)28)17-18-11-13-19(14-12-18)30-16-15-20-21-7-3-5-9-23(21)31-24-10-6-4-8-22(20)24/h3-14,20,25H,2,15-17H2,1H3,(H,27,28)
InChIKeyDSPWOPXVRYCAHU-UHFFFAOYSA-N
XLogP5.43
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.49
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoic acid (CID 11811825) is 2-ethoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCC2c3ccccc3Oc3ccccc32)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is DSPWOPXVRYCAHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O5/c1-2-29-25(26(27)28)17-18-11-13-19(14-12-18)30-16-15-20-21-7-3-5-9-23(21)31-24-10-6-4-8-22(20)24/h3-14,20,25H,2,15-17H2,1H3,(H,27,28).
What are the key properties of 2-ethoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 418.49 g/mol, XLogP of 5.43, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 11811825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).