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

C20H25NO4 — CID 67504273

IUPAC3-cyclohexyl-2-[3-(3-methylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid
SMILESCc1cccc(OC2=CC(=O)N(C(CC3CCCCC3)C(=O)O)C2)c1
InChIInChI=1S/C20H25NO4/c1-14-6-5-9-16(10-14)25-17-12-19(22)21(13-17)18(20(23)24)11-15-7-3-2-4-8-15/h5-6,9-10,12,15,18H,2-4,7-8,11,13H2,1H3,(H,23,24)
InChIKeyRRZLUNUJKTUVCX-UHFFFAOYSA-N
MW343.42 g/mol
LogP3.52
Rot. Bonds6

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

3-cyclohexyl-2-[3-(3-methylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid (PubChem CID 67504273) has the molecular formula C20H25NO4 and a molecular weight of 343.42 g/mol. Its IUPAC name is 3-cyclohexyl-2-[3-(3-methylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid.

Molecular Properties

Compound Name3-cyclohexyl-2-[3-(3-methylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid
PubChem CID67504273
Molecular FormulaC20H25NO4
Molecular Weight343.42 g/mol
Exact Mass343.18
IUPAC Name3-cyclohexyl-2-[3-(3-methylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid
SMILESCc1cccc(OC2=CC(=O)N(C(CC3CCCCC3)C(=O)O)C2)c1
InChIInChI=1S/C20H25NO4/c1-14-6-5-9-16(10-14)25-17-12-19(22)21(13-17)18(20(23)24)11-15-7-3-2-4-8-15/h5-6,9-10,12,15,18H,2-4,7-8,11,13H2,1H3,(H,23,24)
InChIKeyRRZLUNUJKTUVCX-UHFFFAOYSA-N
XLogP3.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.42
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[3-(3-methylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The IUPAC name of 3-cyclohexyl-2-[3-(3-methylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid (CID 67504273) is 3-cyclohexyl-2-[3-(3-methylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid.
What is the SMILES notation for 3-cyclohexyl-2-[3-(3-methylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The canonical SMILES for 3-cyclohexyl-2-[3-(3-methylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid is Cc1cccc(OC2=CC(=O)N(C(CC3CCCCC3)C(=O)O)C2)c1.
What is the InChIKey of 3-cyclohexyl-2-[3-(3-methylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid?
The InChIKey is RRZLUNUJKTUVCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO4/c1-14-6-5-9-16(10-14)25-17-12-19(22)21(13-17)18(20(23)24)11-15-7-3-2-4-8-15/h5-6,9-10,12,15,18H,2-4,7-8,11,13H2,1H3,(H,23,24).
What are the key properties of 3-cyclohexyl-2-[3-(3-methylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid?
3-cyclohexyl-2-[3-(3-methylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid has a molecular weight of 343.42 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[3-(3-methylphenoxy)-5-oxo-2H-pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 67504273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).