3-cyclohexyl-2-[5-oxo-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-1-yl]propanoic acid

C26H29NO5 — CID 67504637

IUPAC3-cyclohexyl-2-[5-oxo-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-1-yl]propanoic acid
SMILESO=C(O)C(CC1CCCCC1)N1CC(Oc2ccccc2OCc2ccccc2)=CC1=O
InChIInChI=1S/C26H29NO5/c28-25-16-21(17-27(25)22(26(29)30)15-19-9-3-1-4-10-19)32-24-14-8-7-13-23(24)31-18-20-11-5-2-6-12-20/h2,5-8,11-14,16,19,22H,1,3-4,9-10,15,17-18H2,(H,29,30)
InChIKeyWYFJKDHNZPALSP-UHFFFAOYSA-N
MW435.52 g/mol
LogP4.79
Rot. Bonds9

About 3-cyclohexyl-2-[5-oxo-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-1-yl]propanoic acid

3-cyclohexyl-2-[5-oxo-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-1-yl]propanoic acid (PubChem CID 67504637) has the molecular formula C26H29NO5 and a molecular weight of 435.52 g/mol. Its IUPAC name is 3-cyclohexyl-2-[5-oxo-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-[5-oxo-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-1-yl]propanoic acid
PubChem CID67504637
Molecular FormulaC26H29NO5
Molecular Weight435.52 g/mol
Exact Mass435.20
IUPAC Name3-cyclohexyl-2-[5-oxo-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-1-yl]propanoic acid
SMILESO=C(O)C(CC1CCCCC1)N1CC(Oc2ccccc2OCc2ccccc2)=CC1=O
InChIInChI=1S/C26H29NO5/c28-25-16-21(17-27(25)22(26(29)30)15-19-9-3-1-4-10-19)32-24-14-8-7-13-23(24)31-18-20-11-5-2-6-12-20/h2,5-8,11-14,16,19,22H,1,3-4,9-10,15,17-18H2,(H,29,30)
InChIKeyWYFJKDHNZPALSP-UHFFFAOYSA-N
XLogP4.79
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[5-oxo-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-1-yl]propanoic acid?
The IUPAC name of 3-cyclohexyl-2-[5-oxo-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-1-yl]propanoic acid (CID 67504637) is 3-cyclohexyl-2-[5-oxo-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-cyclohexyl-2-[5-oxo-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-cyclohexyl-2-[5-oxo-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-1-yl]propanoic acid is O=C(O)C(CC1CCCCC1)N1CC(Oc2ccccc2OCc2ccccc2)=CC1=O.
What is the InChIKey of 3-cyclohexyl-2-[5-oxo-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-1-yl]propanoic acid?
The InChIKey is WYFJKDHNZPALSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO5/c28-25-16-21(17-27(25)22(26(29)30)15-19-9-3-1-4-10-19)32-24-14-8-7-13-23(24)31-18-20-11-5-2-6-12-20/h2,5-8,11-14,16,19,22H,1,3-4,9-10,15,17-18H2,(H,29,30).
What are the key properties of 3-cyclohexyl-2-[5-oxo-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-1-yl]propanoic acid?
3-cyclohexyl-2-[5-oxo-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-1-yl]propanoic acid has a molecular weight of 435.52 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[5-oxo-3-(2-phenylmethoxyphenoxy)-2H-pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 67504637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).