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

C28H30N2O4 — CID 86281821

IUPAC6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1ccccc1CN(C(=O)c1ccc(-c2cccnc2)cc1)C1CC1
InChIInChI=1S/C28H30N2O4/c31-27(32)10-2-1-5-18-34-26-9-4-3-7-24(26)20-30(25-15-16-25)28(33)22-13-11-21(12-14-22)23-8-6-17-29-19-23/h3-4,6-9,11-14,17,19,25H,1-2,5,10,15-16,18,20H2,(H,31,32)
InChIKeyLNCQVUMJUZJEIR-UHFFFAOYSA-N
MW458.56 g/mol
LogP5.58
Rot. Bonds12

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

6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (PubChem CID 86281821) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is 6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.

Molecular Properties

Compound Name6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
PubChem CID86281821
Molecular FormulaC28H30N2O4
Molecular Weight458.56 g/mol
Exact Mass458.22
IUPAC Name6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid
SMILESO=C(O)CCCCCOc1ccccc1CN(C(=O)c1ccc(-c2cccnc2)cc1)C1CC1
InChIInChI=1S/C28H30N2O4/c31-27(32)10-2-1-5-18-34-26-9-4-3-7-24(26)20-30(25-15-16-25)28(33)22-13-11-21(12-14-22)23-8-6-17-29-19-23/h3-4,6-9,11-14,17,19,25H,1-2,5,10,15-16,18,20H2,(H,31,32)
InChIKeyLNCQVUMJUZJEIR-UHFFFAOYSA-N
XLogP5.58
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.56
LogP ≤ 55.58
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-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The IUPAC name of 6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid (CID 86281821) is 6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid.
What is the SMILES notation for 6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The canonical SMILES for 6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is O=C(O)CCCCCOc1ccccc1CN(C(=O)c1ccc(-c2cccnc2)cc1)C1CC1.
What is the InChIKey of 6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
The InChIKey is LNCQVUMJUZJEIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O4/c31-27(32)10-2-1-5-18-34-26-9-4-3-7-24(26)20-30(25-15-16-25)28(33)22-13-11-21(12-14-22)23-8-6-17-29-19-23/h3-4,6-9,11-14,17,19,25H,1-2,5,10,15-16,18,20H2,(H,31,32).
What are the key properties of 6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid?
6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid has a molecular weight of 458.56 g/mol, XLogP of 5.58, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[[cyclopropyl-(4-pyridin-3-ylbenzoyl)amino]methyl]phenoxy]hexanoic acid is sourced from PubChem (CID 86281821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).