2-[2-(furan-2-yl)-3,5-diphenylpyrrol-1-yl]-3-methylbutanoic acid

C25H23NO3 — CID 118709994

IUPAC2-[2-(furan-2-yl)-3,5-diphenylpyrrol-1-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1c(-c2ccccc2)cc(-c2ccccc2)c1-c1ccco1
InChIInChI=1S/C25H23NO3/c1-17(2)23(25(27)28)26-21(19-12-7-4-8-13-19)16-20(18-10-5-3-6-11-18)24(26)22-14-9-15-29-22/h3-17,23H,1-2H3,(H,27,28)
InChIKeyGEAPCUCJWVJJNO-UHFFFAOYSA-N
MW385.46 g/mol
LogP6.36
Rot. Bonds6

About 2-[2-(furan-2-yl)-3,5-diphenylpyrrol-1-yl]-3-methylbutanoic acid

2-[2-(furan-2-yl)-3,5-diphenylpyrrol-1-yl]-3-methylbutanoic acid (PubChem CID 118709994) has the molecular formula C25H23NO3 and a molecular weight of 385.46 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)-3,5-diphenylpyrrol-1-yl]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-(furan-2-yl)-3,5-diphenylpyrrol-1-yl]-3-methylbutanoic acid
PubChem CID118709994
Molecular FormulaC25H23NO3
Molecular Weight385.46 g/mol
Exact Mass385.17
IUPAC Name2-[2-(furan-2-yl)-3,5-diphenylpyrrol-1-yl]-3-methylbutanoic acid
SMILESCC(C)C(C(=O)O)n1c(-c2ccccc2)cc(-c2ccccc2)c1-c1ccco1
InChIInChI=1S/C25H23NO3/c1-17(2)23(25(27)28)26-21(19-12-7-4-8-13-19)16-20(18-10-5-3-6-11-18)24(26)22-14-9-15-29-22/h3-17,23H,1-2H3,(H,27,28)
InChIKeyGEAPCUCJWVJJNO-UHFFFAOYSA-N
XLogP6.36
TPSA55.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.46
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-yl)-3,5-diphenylpyrrol-1-yl]-3-methylbutanoic acid?
The IUPAC name of 2-[2-(furan-2-yl)-3,5-diphenylpyrrol-1-yl]-3-methylbutanoic acid (CID 118709994) is 2-[2-(furan-2-yl)-3,5-diphenylpyrrol-1-yl]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-(furan-2-yl)-3,5-diphenylpyrrol-1-yl]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-(furan-2-yl)-3,5-diphenylpyrrol-1-yl]-3-methylbutanoic acid is CC(C)C(C(=O)O)n1c(-c2ccccc2)cc(-c2ccccc2)c1-c1ccco1.
What is the InChIKey of 2-[2-(furan-2-yl)-3,5-diphenylpyrrol-1-yl]-3-methylbutanoic acid?
The InChIKey is GEAPCUCJWVJJNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO3/c1-17(2)23(25(27)28)26-21(19-12-7-4-8-13-19)16-20(18-10-5-3-6-11-18)24(26)22-14-9-15-29-22/h3-17,23H,1-2H3,(H,27,28).
What are the key properties of 2-[2-(furan-2-yl)-3,5-diphenylpyrrol-1-yl]-3-methylbutanoic acid?
2-[2-(furan-2-yl)-3,5-diphenylpyrrol-1-yl]-3-methylbutanoic acid has a molecular weight of 385.46 g/mol, XLogP of 6.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-yl)-3,5-diphenylpyrrol-1-yl]-3-methylbutanoic acid is sourced from PubChem (CID 118709994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).