6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

C28H32N2O4 — CID 70682065

IUPAC6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
SMILESCC(C)N(Cc1cccc(OCCCCCC(=O)O)c1)C(=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C28H32N2O4/c1-21(2)30(28(33)25-12-10-23(11-13-25)24-14-16-29-17-15-24)20-22-7-6-8-26(19-22)34-18-5-3-4-9-27(31)32/h6-8,10-17,19,21H,3-5,9,18,20H2,1-2H3,(H,31,32)
InChIKeyVAEPIJPSNKKCMV-UHFFFAOYSA-N
MW460.57 g/mol
LogP5.82
Rot. Bonds12

About 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid

6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 70682065) has the molecular formula C28H32N2O4 and a molecular weight of 460.57 g/mol. Its IUPAC name is 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
PubChem CID70682065
Molecular FormulaC28H32N2O4
Molecular Weight460.57 g/mol
Exact Mass460.24
IUPAC Name6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
SMILESCC(C)N(Cc1cccc(OCCCCCC(=O)O)c1)C(=O)c1ccc(-c2ccncc2)cc1
InChIInChI=1S/C28H32N2O4/c1-21(2)30(28(33)25-12-10-23(11-13-25)24-14-16-29-17-15-24)20-22-7-6-8-26(19-22)34-18-5-3-4-9-27(31)32/h6-8,10-17,19,21H,3-5,9,18,20H2,1-2H3,(H,31,32)
InChIKeyVAEPIJPSNKKCMV-UHFFFAOYSA-N
XLogP5.82
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.57
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (CID 70682065) is 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is CC(C)N(Cc1cccc(OCCCCCC(=O)O)c1)C(=O)c1ccc(-c2ccncc2)cc1.
What is the InChIKey of 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The InChIKey is VAEPIJPSNKKCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N2O4/c1-21(2)30(28(33)25-12-10-23(11-13-25)24-14-16-29-17-15-24)20-22-7-6-8-26(19-22)34-18-5-3-4-9-27(31)32/h6-8,10-17,19,21H,3-5,9,18,20H2,1-2H3,(H,31,32).
What are the key properties of 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid has a molecular weight of 460.57 g/mol, XLogP of 5.82, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 70682065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).