4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid

C26H30N2O3 — CID 59753054

IUPAC4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCCC1COc1ccc(Cc2ccc(C3=NC=CC3)cc2)cc1
InChIInChI=1S/C26H30N2O3/c29-26(30)6-3-17-28-16-2-4-23(28)19-31-24-13-9-21(10-14-24)18-20-7-11-22(12-8-20)25-5-1-15-27-25/h1,7-15,23H,2-6,16-19H2,(H,29,30)
InChIKeyKDMKHSXQNDXYNA-UHFFFAOYSA-N
MW418.54 g/mol
LogP4.69
Rot. Bonds10

About 4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid

4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 59753054) has the molecular formula C26H30N2O3 and a molecular weight of 418.54 g/mol. Its IUPAC name is 4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
PubChem CID59753054
Molecular FormulaC26H30N2O3
Molecular Weight418.54 g/mol
Exact Mass418.23
IUPAC Name4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
SMILESO=C(O)CCCN1CCCC1COc1ccc(Cc2ccc(C3=NC=CC3)cc2)cc1
InChIInChI=1S/C26H30N2O3/c29-26(30)6-3-17-28-16-2-4-23(28)19-31-24-13-9-21(10-14-24)18-20-7-11-22(12-8-20)25-5-1-15-27-25/h1,7-15,23H,2-6,16-19H2,(H,29,30)
InChIKeyKDMKHSXQNDXYNA-UHFFFAOYSA-N
XLogP4.69
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid (CID 59753054) is 4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid is O=C(O)CCCN1CCCC1COc1ccc(Cc2ccc(C3=NC=CC3)cc2)cc1.
What is the InChIKey of 4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is KDMKHSXQNDXYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N2O3/c29-26(30)6-3-17-28-16-2-4-23(28)19-31-24-13-9-21(10-14-24)18-20-7-11-22(12-8-20)25-5-1-15-27-25/h1,7-15,23H,2-6,16-19H2,(H,29,30).
What are the key properties of 4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 418.54 g/mol, XLogP of 4.69, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[[4-(3H-pyrrol-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 59753054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).