4,4-bis[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]pentanoic acid

C41H36N2O4 — CID 22106661

IUPAC4,4-bis[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]pentanoic acid
SMILESCC(CCC(=O)O)(c1ccc(OCc2ccc(-c3ccccc3)cn2)cc1)c1ccc(OCc2ccc(-c3ccccc3)cn2)cc1
InChIInChI=1S/C41H36N2O4/c1-41(25-24-40(44)45,34-14-20-38(21-15-34)46-28-36-18-12-32(26-42-36)30-8-4-2-5-9-30)35-16-22-39(23-17-35)47-29-37-19-13-33(27-43-37)31-10-6-3-7-11-31/h2-23,26-27H,24-25,28-29H2,1H3,(H,44,45)
InChIKeyRGLIBMHSHRBBJE-UHFFFAOYSA-N
MW620.75 g/mol
LogP9.14
Rot. Bonds13

About 4,4-bis[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]pentanoic acid

4,4-bis[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]pentanoic acid (PubChem CID 22106661) has the molecular formula C41H36N2O4 and a molecular weight of 620.75 g/mol. Its IUPAC name is 4,4-bis[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]pentanoic acid.

Molecular Properties

Compound Name4,4-bis[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]pentanoic acid
PubChem CID22106661
Molecular FormulaC41H36N2O4
Molecular Weight620.75 g/mol
Exact Mass620.27
IUPAC Name4,4-bis[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]pentanoic acid
SMILESCC(CCC(=O)O)(c1ccc(OCc2ccc(-c3ccccc3)cn2)cc1)c1ccc(OCc2ccc(-c3ccccc3)cn2)cc1
InChIInChI=1S/C41H36N2O4/c1-41(25-24-40(44)45,34-14-20-38(21-15-34)46-28-36-18-12-32(26-42-36)30-8-4-2-5-9-30)35-16-22-39(23-17-35)47-29-37-19-13-33(27-43-37)31-10-6-3-7-11-31/h2-23,26-27H,24-25,28-29H2,1H3,(H,44,45)
InChIKeyRGLIBMHSHRBBJE-UHFFFAOYSA-N
XLogP9.14
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 59.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,4-bis[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]pentanoic acid?
The IUPAC name of 4,4-bis[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]pentanoic acid (CID 22106661) is 4,4-bis[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]pentanoic acid.
What is the SMILES notation for 4,4-bis[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]pentanoic acid?
The canonical SMILES for 4,4-bis[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]pentanoic acid is CC(CCC(=O)O)(c1ccc(OCc2ccc(-c3ccccc3)cn2)cc1)c1ccc(OCc2ccc(-c3ccccc3)cn2)cc1.
What is the InChIKey of 4,4-bis[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]pentanoic acid?
The InChIKey is RGLIBMHSHRBBJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H36N2O4/c1-41(25-24-40(44)45,34-14-20-38(21-15-34)46-28-36-18-12-32(26-42-36)30-8-4-2-5-9-30)35-16-22-39(23-17-35)47-29-37-19-13-33(27-43-37)31-10-6-3-7-11-31/h2-23,26-27H,24-25,28-29H2,1H3,(H,44,45).
What are the key properties of 4,4-bis[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]pentanoic acid?
4,4-bis[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]pentanoic acid has a molecular weight of 620.75 g/mol, XLogP of 9.14, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-bis[4-[(5-phenyl-2-pyridinyl)methoxy]phenyl]pentanoic acid is sourced from PubChem (CID 22106661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).