6-[2-[[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid

C32H33N3O4 — CID 86280883

IUPAC6-[2-[[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1ccccc1CN(CCc1ccccn1)C(=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C32H33N3O4/c36-31(37)11-2-1-7-23-39-30-10-4-3-8-28(30)24-35(22-18-29-9-5-6-19-34-29)32(38)27-14-12-25(13-15-27)26-16-20-33-21-17-26/h3-6,8-10,12-17,19-21H,1-2,7,11,18,22-24H2,(H,36,37)
InChIKeyFFTHPWMCXPEVLX-UHFFFAOYSA-N
MW523.63 g/mol
LogP6.05
Rot. Bonds14

About 6-[2-[[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid

6-[2-[[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 86280883) has the molecular formula C32H33N3O4 and a molecular weight of 523.63 g/mol. Its IUPAC name is 6-[2-[[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid
PubChem CID86280883
Molecular FormulaC32H33N3O4
Molecular Weight523.63 g/mol
Exact Mass523.25
IUPAC Name6-[2-[[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1ccccc1CN(CCc1ccccn1)C(=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C32H33N3O4/c36-31(37)11-2-1-7-23-39-30-10-4-3-8-28(30)24-35(22-18-29-9-5-6-19-34-29)32(38)27-14-12-25(13-15-27)26-16-20-33-21-17-26/h3-6,8-10,12-17,19-21H,1-2,7,11,18,22-24H2,(H,36,37)
InChIKeyFFTHPWMCXPEVLX-UHFFFAOYSA-N
XLogP6.05
TPSA92.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.63
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid (CID 86280883) is 6-[2-[[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid is O=C(O)CCCCCOc1ccccc1CN(CCc1ccccn1)C(=O)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of 6-[2-[[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid?
The InChIKey is FFTHPWMCXPEVLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N3O4/c36-31(37)11-2-1-7-23-39-30-10-4-3-8-28(30)24-35(22-18-29-9-5-6-19-34-29)32(38)27-14-12-25(13-15-27)26-16-20-33-21-17-26/h3-6,8-10,12-17,19-21H,1-2,7,11,18,22-24H2,(H,36,37).
What are the key properties of 6-[2-[[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid?
6-[2-[[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid has a molecular weight of 523.63 g/mol, XLogP of 6.05, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[(4-pyridin-4-ylbenzoyl)-(2-pyridin-2-ylethyl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 86280883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).