(2S)-2-ethoxy-3-[4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]ethoxy]phenyl]propanoic acid

C26H27FO5 — CID 57156580

IUPAC(2S)-2-ethoxy-3-[4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]ethoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCc2ccc(OCc3cccc(F)c3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H27FO5/c1-2-30-25(26(28)29)17-20-8-12-23(13-9-20)31-15-14-19-6-10-24(11-7-19)32-18-21-4-3-5-22(27)16-21/h3-13,16,25H,2,14-15,17-18H2,1H3,(H,28,29)/t25-/m0/s1
InChIKeyWYBNSCUDYZGSLO-VWLOTQADSA-N
MW438.50 g/mol
LogP5.06
Rot. Bonds12

About (2S)-2-ethoxy-3-[4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]ethoxy]phenyl]propanoic acid

(2S)-2-ethoxy-3-[4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]ethoxy]phenyl]propanoic acid (PubChem CID 57156580) has the molecular formula C26H27FO5 and a molecular weight of 438.50 g/mol. Its IUPAC name is (2S)-2-ethoxy-3-[4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]ethoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-ethoxy-3-[4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]ethoxy]phenyl]propanoic acid
PubChem CID57156580
Molecular FormulaC26H27FO5
Molecular Weight438.50 g/mol
Exact Mass438.18
IUPAC Name(2S)-2-ethoxy-3-[4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]ethoxy]phenyl]propanoic acid
SMILESCCO[C@@H](Cc1ccc(OCCc2ccc(OCc3cccc(F)c3)cc2)cc1)C(=O)O
InChIInChI=1S/C26H27FO5/c1-2-30-25(26(28)29)17-20-8-12-23(13-9-20)31-15-14-19-6-10-24(11-7-19)32-18-21-4-3-5-22(27)16-21/h3-13,16,25H,2,14-15,17-18H2,1H3,(H,28,29)/t25-/m0/s1
InChIKeyWYBNSCUDYZGSLO-VWLOTQADSA-N
XLogP5.06
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-ethoxy-3-[4-(2-phenylethoxy)phenyl]propanoic acid
CID 72556449
3-[4-[2-(4-benzylphenoxy)ethoxy]phenyl]-2-ethoxypropanoic acid
CID 141125255
3-[4-[(3-fluorophenyl)methoxy]phenyl]propanoic acid
CID 11300296
2-ethoxy-3-[4-(2-phenylmethoxyethoxy)phenyl]propanoic acid
CID 69176081
2-ethoxy-3-[4-[2-[3-[(4-fluorophenyl)methoxy]propyl-(2-phenylethoxycarbonyl)amino]ethoxy]phenyl]propanoic acid
CID 22232073
2-ethoxy-3-[4-[2-[4-(phenylcarbamoyloxy)phenyl]ethoxy]phenyl]propanoic acid
CID 22988736
3-(4-phenylmethoxyphenyl)-2-propoxypropanoic acid
CID 18443572
2-[4-[(3-fluorophenyl)methoxy]phenyl]ethyl carbamate
CID 11687874
2-ethoxy-3-[4-[2-[3-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]phenyl]ethoxy]phenyl]propanoic acid
CID 57039184
[4-[3-[4-[(2S)-2-carboxy-2-ethoxyethyl]phenoxy]propyl]phenyl]azanium chloride
CID 69426610
ethyl (2S)-2-ethoxy-3-[4-[2-(4-hydroxyphenyl)ethoxy]phenyl]propanoate
CID 71012940
(2R)-2-phenylmethoxy-3-(4-phenylmethoxyphenyl)propanoic acid
CID 122390059

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-3-[4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]ethoxy]phenyl]propanoic acid?
The IUPAC name of (2S)-2-ethoxy-3-[4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]ethoxy]phenyl]propanoic acid (CID 57156580) is (2S)-2-ethoxy-3-[4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]ethoxy]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-ethoxy-3-[4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]ethoxy]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-ethoxy-3-[4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]ethoxy]phenyl]propanoic acid is CCO[C@@H](Cc1ccc(OCCc2ccc(OCc3cccc(F)c3)cc2)cc1)C(=O)O.
What is the InChIKey of (2S)-2-ethoxy-3-[4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]ethoxy]phenyl]propanoic acid?
The InChIKey is WYBNSCUDYZGSLO-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27FO5/c1-2-30-25(26(28)29)17-20-8-12-23(13-9-20)31-15-14-19-6-10-24(11-7-19)32-18-21-4-3-5-22(27)16-21/h3-13,16,25H,2,14-15,17-18H2,1H3,(H,28,29)/t25-/m0/s1.
What are the key properties of (2S)-2-ethoxy-3-[4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]ethoxy]phenyl]propanoic acid?
(2S)-2-ethoxy-3-[4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]ethoxy]phenyl]propanoic acid has a molecular weight of 438.50 g/mol, XLogP of 5.06, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-3-[4-[2-[4-[(3-fluorophenyl)methoxy]phenyl]ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 57156580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).