methyl 6-[7-oxo-7-(5-phenyl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate

C23H22N2O5 — CID 147255172

IUPACmethyl 6-[7-oxo-7-(5-phenyl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)CCCCCC(=O)c2cc(-c3ccccc3)on2)nc1
InChIInChI=1S/C23H22N2O5/c1-29-23(28)17-12-13-18(24-15-17)20(26)10-6-3-7-11-21(27)19-14-22(30-25-19)16-8-4-2-5-9-16/h2,4-5,8-9,12-15H,3,6-7,10-11H2,1H3
InChIKeyCNLRBDJVRIKTOX-UHFFFAOYSA-N
MW406.44 g/mol
LogP4.54
Rot. Bonds10

About methyl 6-[7-oxo-7-(5-phenyl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate

methyl 6-[7-oxo-7-(5-phenyl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate (PubChem CID 147255172) has the molecular formula C23H22N2O5 and a molecular weight of 406.44 g/mol. Its IUPAC name is methyl 6-[7-oxo-7-(5-phenyl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[7-oxo-7-(5-phenyl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate
PubChem CID147255172
Molecular FormulaC23H22N2O5
Molecular Weight406.44 g/mol
Exact Mass406.15
IUPAC Namemethyl 6-[7-oxo-7-(5-phenyl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(C(=O)CCCCCC(=O)c2cc(-c3ccccc3)on2)nc1
InChIInChI=1S/C23H22N2O5/c1-29-23(28)17-12-13-18(24-15-17)20(26)10-6-3-7-11-21(27)19-14-22(30-25-19)16-8-4-2-5-9-16/h2,4-5,8-9,12-15H,3,6-7,10-11H2,1H3
InChIKeyCNLRBDJVRIKTOX-UHFFFAOYSA-N
XLogP4.54
TPSA99.36 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.44
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 6-[7-oxo-7-(5-phenyl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate with MolForge

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Related Compounds

methyl 6-[7-oxo-7-(5-thiophen-2-yl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate
CID 161297693
dimethyl 5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]benzene-1,3-dicarboxylate
CID 55445915
5-[bis(1,2-oxazol-4-ylmethyl)amino]-1-(5-phenyl-1,2-oxazol-3-yl)pentan-1-one
CID 160735005
methyl 6-[3-phenyl-5-(trifluoromethyl)-1,2-oxazole-4-carbonyl]pyridine-3-carboxylate
CID 90340143
methyl 5-(4-ethoxycarbonylphenyl)-1,2-oxazole-3-carboxylate
CID 86222844
methyl 6-[(4-methyl-5-phenyl-1,3-thiazol-2-yl)carbamoyl]pyridine-3-carboxylate
CID 39189291
ethane;1-(5-phenyl-1,2-oxazol-3-yl)ethanone
CID 145281683
tert-butyl N-[4-[3-(10-hydroxy-9-oxodecanoyl)-1,2-oxazol-5-yl]phenyl]carbamate
CID 159946261
methyl 6-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]pyridine-3-carboxylate
CID 21064712
5-phenyl-N'-(4-propoxybenzoyl)-1,2-oxazole-3-carbohydrazide
CID 17430676
methyl 4-[[5-[(5-phenyl-1,2-oxazole-3-carbonyl)amino]-1,3,4-thiadiazol-2-yl]sulfanylmethyl]benzoate
CID 121030331
methyl 5-pyridin-4-yl-1,2-oxazole-3-carboxylate
CID 74891373

Frequently Asked Questions

What is the IUPAC name of methyl 6-[7-oxo-7-(5-phenyl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[7-oxo-7-(5-phenyl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate (CID 147255172) is methyl 6-[7-oxo-7-(5-phenyl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[7-oxo-7-(5-phenyl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[7-oxo-7-(5-phenyl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate is COC(=O)c1ccc(C(=O)CCCCCC(=O)c2cc(-c3ccccc3)on2)nc1.
What is the InChIKey of methyl 6-[7-oxo-7-(5-phenyl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate?
The InChIKey is CNLRBDJVRIKTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O5/c1-29-23(28)17-12-13-18(24-15-17)20(26)10-6-3-7-11-21(27)19-14-22(30-25-19)16-8-4-2-5-9-16/h2,4-5,8-9,12-15H,3,6-7,10-11H2,1H3.
What are the key properties of methyl 6-[7-oxo-7-(5-phenyl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate?
methyl 6-[7-oxo-7-(5-phenyl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate has a molecular weight of 406.44 g/mol, XLogP of 4.54, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[7-oxo-7-(5-phenyl-1,2-oxazol-3-yl)heptanoyl]pyridine-3-carboxylate is sourced from PubChem (CID 147255172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).