methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate

C23H26N2O4 — CID 143530578

IUPACmethyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C2CN=C(C(=O)CCCCCCc3ccccc3)O2)c1
InChIInChI=1S/C23H26N2O4/c1-28-23(27)18-13-14-24-19(15-18)21-16-25-22(29-21)20(26)12-8-3-2-5-9-17-10-6-4-7-11-17/h4,6-7,10-11,13-15,21H,2-3,5,8-9,12,16H2,1H3
InChIKeyDNOVFLHCUSFFFB-UHFFFAOYSA-N
MW394.47 g/mol
LogP4.10
Rot. Bonds10

About methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate

methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate (PubChem CID 143530578) has the molecular formula C23H26N2O4 and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate
PubChem CID143530578
Molecular FormulaC23H26N2O4
Molecular Weight394.47 g/mol
Exact Mass394.19
IUPAC Namemethyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(C2CN=C(C(=O)CCCCCCc3ccccc3)O2)c1
InChIInChI=1S/C23H26N2O4/c1-28-23(27)18-13-14-24-19(15-18)21-16-25-22(29-21)20(26)12-8-3-2-5-9-17-10-6-4-7-11-17/h4,6-7,10-11,13-15,21H,2-3,5,8-9,12,16H2,1H3
InChIKeyDNOVFLHCUSFFFB-UHFFFAOYSA-N
XLogP4.10
TPSA77.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.47
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate (CID 143530578) is methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate is COC(=O)c1ccnc(C2CN=C(C(=O)CCCCCCc3ccccc3)O2)c1.
What is the InChIKey of methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate?
The InChIKey is DNOVFLHCUSFFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-28-23(27)18-13-14-24-19(15-18)21-16-25-22(29-21)20(26)12-8-3-2-5-9-17-10-6-4-7-11-17/h4,6-7,10-11,13-15,21H,2-3,5,8-9,12,16H2,1H3.
What are the key properties of methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate?
methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 4.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate is sourced from PubChem (CID 143530578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).