3-ethoxy-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid

C25H31FO5 — CID 134465982

IUPAC3-ethoxy-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid
SMILESCCOC(CC(=O)O)c1cccc(OCC2CCC(c3cc(OC)ccc3F)CC2)c1
InChIInChI=1S/C25H31FO5/c1-3-30-24(15-25(27)28)19-5-4-6-21(13-19)31-16-17-7-9-18(10-8-17)22-14-20(29-2)11-12-23(22)26/h4-6,11-14,17-18,24H,3,7-10,15-16H2,1-2H3,(H,27,28)
InChIKeyBZXQCKVTXWWVKS-UHFFFAOYSA-N
MW430.52 g/mol
LogP5.74
Rot. Bonds10

About 3-ethoxy-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid

3-ethoxy-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid (PubChem CID 134465982) has the molecular formula C25H31FO5 and a molecular weight of 430.52 g/mol. Its IUPAC name is 3-ethoxy-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-ethoxy-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid
PubChem CID134465982
Molecular FormulaC25H31FO5
Molecular Weight430.52 g/mol
Exact Mass430.22
IUPAC Name3-ethoxy-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid
SMILESCCOC(CC(=O)O)c1cccc(OCC2CCC(c3cc(OC)ccc3F)CC2)c1
InChIInChI=1S/C25H31FO5/c1-3-30-24(15-25(27)28)19-5-4-6-21(13-19)31-16-17-7-9-18(10-8-17)22-14-20(29-2)11-12-23(22)26/h4-6,11-14,17-18,24H,3,7-10,15-16H2,1-2H3,(H,27,28)
InChIKeyBZXQCKVTXWWVKS-UHFFFAOYSA-N
XLogP5.74
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.52
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-ethoxy-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid (CID 134465982) is 3-ethoxy-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-ethoxy-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-ethoxy-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid is CCOC(CC(=O)O)c1cccc(OCC2CCC(c3cc(OC)ccc3F)CC2)c1.
What is the InChIKey of 3-ethoxy-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid?
The InChIKey is BZXQCKVTXWWVKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FO5/c1-3-30-24(15-25(27)28)19-5-4-6-21(13-19)31-16-17-7-9-18(10-8-17)22-14-20(29-2)11-12-23(22)26/h4-6,11-14,17-18,24H,3,7-10,15-16H2,1-2H3,(H,27,28).
What are the key properties of 3-ethoxy-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid?
3-ethoxy-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid has a molecular weight of 430.52 g/mol, XLogP of 5.74, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-3-[3-[[4-(2-fluoro-5-methoxyphenyl)cyclohexyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 134465982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).