3-[4-phenyl-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid

C32H28N2O3 — CID 69424004

IUPAC3-[4-phenyl-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2ccc(OCc3ccc(-c4ccccc4)cn3)cc2)cc1-c1ccccc1
InChIInChI=1S/C32H28N2O3/c35-32(36)18-14-28-21-34(22-31(28)26-9-5-2-6-10-26)20-24-11-16-30(17-12-24)37-23-29-15-13-27(19-33-29)25-7-3-1-4-8-25/h1-13,15-17,19,21-22H,14,18,20,23H2,(H,35,36)
InChIKeySYGXVMIWPXVRRA-UHFFFAOYSA-N
MW488.59 g/mol
LogP6.86
Rot. Bonds10

About 3-[4-phenyl-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid

3-[4-phenyl-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid (PubChem CID 69424004) has the molecular formula C32H28N2O3 and a molecular weight of 488.59 g/mol. Its IUPAC name is 3-[4-phenyl-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-phenyl-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid
PubChem CID69424004
Molecular FormulaC32H28N2O3
Molecular Weight488.59 g/mol
Exact Mass488.21
IUPAC Name3-[4-phenyl-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid
SMILESO=C(O)CCc1cn(Cc2ccc(OCc3ccc(-c4ccccc4)cn3)cc2)cc1-c1ccccc1
InChIInChI=1S/C32H28N2O3/c35-32(36)18-14-28-21-34(22-31(28)26-9-5-2-6-10-26)20-24-11-16-30(17-12-24)37-23-29-15-13-27(19-33-29)25-7-3-1-4-8-25/h1-13,15-17,19,21-22H,14,18,20,23H2,(H,35,36)
InChIKeySYGXVMIWPXVRRA-UHFFFAOYSA-N
XLogP6.86
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.59
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-phenyl-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid?
The IUPAC name of 3-[4-phenyl-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid (CID 69424004) is 3-[4-phenyl-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid.
What is the SMILES notation for 3-[4-phenyl-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid?
The canonical SMILES for 3-[4-phenyl-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid is O=C(O)CCc1cn(Cc2ccc(OCc3ccc(-c4ccccc4)cn3)cc2)cc1-c1ccccc1.
What is the InChIKey of 3-[4-phenyl-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid?
The InChIKey is SYGXVMIWPXVRRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28N2O3/c35-32(36)18-14-28-21-34(22-31(28)26-9-5-2-6-10-26)20-24-11-16-30(17-12-24)37-23-29-15-13-27(19-33-29)25-7-3-1-4-8-25/h1-13,15-17,19,21-22H,14,18,20,23H2,(H,35,36).
What are the key properties of 3-[4-phenyl-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid?
3-[4-phenyl-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid has a molecular weight of 488.59 g/mol, XLogP of 6.86, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-phenyl-1-[[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]methyl]pyrrol-3-yl]propanoic acid is sourced from PubChem (CID 69424004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).