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

C26H26O4S — CID 23445762

IUPAC2-ethoxy-3-[4-[2-(9H-thioxanthen-9-yl)ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCC2c3ccccc3Sc3ccccc32)cc1)C(=O)O
InChIInChI=1S/C26H26O4S/c1-2-29-23(26(27)28)17-18-11-13-19(14-12-18)30-16-15-20-21-7-3-5-9-24(21)31-25-10-6-4-8-22(20)25/h3-14,20,23H,2,15-17H2,1H3,(H,27,28)
InChIKeyOCIQJMJJNWIDKU-UHFFFAOYSA-N
MW434.56 g/mol
LogP5.78
Rot. Bonds9

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

2-ethoxy-3-[4-[2-(9H-thioxanthen-9-yl)ethoxy]phenyl]propanoic acid (PubChem CID 23445762) has the molecular formula C26H26O4S and a molecular weight of 434.56 g/mol. Its IUPAC name is 2-ethoxy-3-[4-[2-(9H-thioxanthen-9-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-[4-[2-(9H-thioxanthen-9-yl)ethoxy]phenyl]propanoic acid
PubChem CID23445762
Molecular FormulaC26H26O4S
Molecular Weight434.56 g/mol
Exact Mass434.16
IUPAC Name2-ethoxy-3-[4-[2-(9H-thioxanthen-9-yl)ethoxy]phenyl]propanoic acid
SMILESCCOC(Cc1ccc(OCCC2c3ccccc3Sc3ccccc32)cc1)C(=O)O
InChIInChI=1S/C26H26O4S/c1-2-29-23(26(27)28)17-18-11-13-19(14-12-18)30-16-15-20-21-7-3-5-9-24(21)31-25-10-6-4-8-22(20)25/h3-14,20,23H,2,15-17H2,1H3,(H,27,28)
InChIKeyOCIQJMJJNWIDKU-UHFFFAOYSA-N
XLogP5.78
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.56
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[4-[2-(9H-fluoren-9-yl)ethoxy]phenyl]-2-heptoxypropanoic acid
CID 23445946
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
2-ethoxy-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 69176081
2-ethoxy-3-[4-[2-[4-(2-phenylpropan-2-yl)phenoxy]ethoxy]phenyl]propanoic acid
CID 141125240
(2S)-3-[4-(3-carbazol-9-ylpropoxy)phenyl]-2-ethoxypropanoic acid
CID 70120871
2-ethoxy-3-phenylpropanoic acid
CID 54403311
ethyl 2-methoxy-3-[4-[2-(9H-xanthen-9-yl)ethoxy]phenyl]propanoate
CID 23445976
ethyl 2-ethoxy-3-[4-[2-(4-propoxy-9H-fluoren-9-yl)ethoxy]phenyl]propanoate
CID 23446007
[4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride
CID 69426610
3-[4-(2,2-diethoxyethoxy)phenyl]-2-ethoxypropanoic acid
CID 70033606
(2S)-2-ethoxy-3-[4-[3-(4-phenoxyphenoxy)propoxy]phenyl]propanoate
CID 58822722

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-[4-[2-(9H-thioxanthen-9-yl)ethoxy]phenyl]propanoic acid?
The IUPAC name of 2-ethoxy-3-[4-[2-(9H-thioxanthen-9-yl)ethoxy]phenyl]propanoic acid (CID 23445762) is 2-ethoxy-3-[4-[2-(9H-thioxanthen-9-yl)ethoxy]phenyl]propanoic acid.
What is the SMILES notation for 2-ethoxy-3-[4-[2-(9H-thioxanthen-9-yl)ethoxy]phenyl]propanoic acid?
The canonical SMILES for 2-ethoxy-3-[4-[2-(9H-thioxanthen-9-yl)ethoxy]phenyl]propanoic acid is CCOC(Cc1ccc(OCCC2c3ccccc3Sc3ccccc32)cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-3-[4-[2-(9H-thioxanthen-9-yl)ethoxy]phenyl]propanoic acid?
The InChIKey is OCIQJMJJNWIDKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26O4S/c1-2-29-23(26(27)28)17-18-11-13-19(14-12-18)30-16-15-20-21-7-3-5-9-24(21)31-25-10-6-4-8-22(20)25/h3-14,20,23H,2,15-17H2,1H3,(H,27,28).
What are the key properties of 2-ethoxy-3-[4-[2-(9H-thioxanthen-9-yl)ethoxy]phenyl]propanoic acid?
2-ethoxy-3-[4-[2-(9H-thioxanthen-9-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 434.56 g/mol, XLogP of 5.78, 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-thioxanthen-9-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 23445762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).