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

C30H36N2O4 — CID 70686323

IUPACethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3ccncc3)cc2)C(C)C)c1
InChIInChI=1S/C30H36N2O4/c1-4-35-29(33)11-6-5-7-20-36-28-10-8-9-24(21-28)22-32(23(2)3)30(34)27-14-12-25(13-15-27)26-16-18-31-19-17-26/h8-10,12-19,21,23H,4-7,11,20,22H2,1-3H3
InChIKeyAFOGBOHCZCHWPJ-UHFFFAOYSA-N
MW488.63 g/mol
LogP6.30
Rot. Bonds13

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

ethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate (PubChem CID 70686323) has the molecular formula C30H36N2O4 and a molecular weight of 488.63 g/mol. Its IUPAC name is ethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate.

Molecular Properties

Compound Nameethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate
PubChem CID70686323
Molecular FormulaC30H36N2O4
Molecular Weight488.63 g/mol
Exact Mass488.27
IUPAC Nameethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate
SMILESCCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3ccncc3)cc2)C(C)C)c1
InChIInChI=1S/C30H36N2O4/c1-4-35-29(33)11-6-5-7-20-36-28-10-8-9-24(21-28)22-32(23(2)3)30(34)27-14-12-25(13-15-27)26-16-18-31-19-17-26/h8-10,12-19,21,23H,4-7,11,20,22H2,1-3H3
InChIKeyAFOGBOHCZCHWPJ-UHFFFAOYSA-N
XLogP6.30
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.63
LogP ≤ 56.30
H-Bond Donors ≤ 50
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 ethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate?
The IUPAC name of ethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate (CID 70686323) is ethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate.
What is the SMILES notation for ethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate?
The canonical SMILES for ethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate is CCOC(=O)CCCCCOc1cccc(CN(C(=O)c2ccc(-c3ccncc3)cc2)C(C)C)c1.
What is the InChIKey of ethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate?
The InChIKey is AFOGBOHCZCHWPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O4/c1-4-35-29(33)11-6-5-7-20-36-28-10-8-9-24(21-28)22-32(23(2)3)30(34)27-14-12-25(13-15-27)26-16-18-31-19-17-26/h8-10,12-19,21,23H,4-7,11,20,22H2,1-3H3.
What are the key properties of ethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate?
ethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate has a molecular weight of 488.63 g/mol, XLogP of 6.30, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[3-[[propan-2-yl-(4-pyridin-4-ylbenzoyl)amino]methyl]phenoxy]hexanoate is sourced from PubChem (CID 70686323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).