bis[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl] pyridine-2,6-dicarboxylate

C27H23N3O6 — CID 2815796

IUPACbis[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl] pyridine-2,6-dicarboxylate
SMILESO=C(OCC1CC(c2ccccc2)=NO1)c1cccc(C(=O)OCC2CC(c3ccccc3)=NO2)n1
InChIInChI=1S/C27H23N3O6/c31-26(33-16-20-14-24(29-35-20)18-8-3-1-4-9-18)22-12-7-13-23(28-22)27(32)34-17-21-15-25(30-36-21)19-10-5-2-6-11-19/h1-13,20-21H,14-17H2
InChIKeyBHUQMOMTBYDIEF-UHFFFAOYSA-N
MW485.50 g/mol
LogP3.78
Rot. Bonds8

About bis[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl] pyridine-2,6-dicarboxylate

bis[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl] pyridine-2,6-dicarboxylate (PubChem CID 2815796) has the molecular formula C27H23N3O6 and a molecular weight of 485.50 g/mol. Its IUPAC name is bis[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl] pyridine-2,6-dicarboxylate.

Molecular Properties

Compound Namebis[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl] pyridine-2,6-dicarboxylate
PubChem CID2815796
Molecular FormulaC27H23N3O6
Molecular Weight485.50 g/mol
Exact Mass485.16
IUPAC Namebis[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl] pyridine-2,6-dicarboxylate
SMILESO=C(OCC1CC(c2ccccc2)=NO1)c1cccc(C(=O)OCC2CC(c3ccccc3)=NO2)n1
InChIInChI=1S/C27H23N3O6/c31-26(33-16-20-14-24(29-35-20)18-8-3-1-4-9-18)22-12-7-13-23(28-22)27(32)34-17-21-15-25(30-36-21)19-10-5-2-6-11-19/h1-13,20-21H,14-17H2
InChIKeyBHUQMOMTBYDIEF-UHFFFAOYSA-N
XLogP3.78
TPSA108.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.50
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

[(5S)-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl]methyl 3,4,5-trimethoxybenzoate
CID 1256400
(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl 5-chloro-2-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methoxy]benzoate
CID 4892149
5-(iodomethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 72741218
N-ethyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]naphthalene-1-carboxamide
CID 42790273
3-phenyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid;hydrobromide
CID 162314316
1-ethyl-3,3-dimethyl-1-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]urea
CID 42790280
5-(nitromethyl)-3-phenyl-4,5-dihydro-1,2-oxazole
CID 12606163
ethyl 2-methyl-2-methylsulfonyl-3-[3-(4-phenylphenyl)-4,5-dihydro-1,2-oxazol-5-yl]propanoate
CID 118478475
[3-(4-methoxyphenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl 4-nitrobenzoate
CID 139248789
ethyl 1-[[3-(4-chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-5-phenylpyrazole-3-carboxylate
CID 101494897
ethyl 4-[ethyl-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]amino]-4-oxobutanoate
CID 42790278
N-benzyl-N-[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl]cyclopropanecarboxamide
CID 42790227

Frequently Asked Questions

What is the IUPAC name of bis[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl] pyridine-2,6-dicarboxylate?
The IUPAC name of bis[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl] pyridine-2,6-dicarboxylate (CID 2815796) is bis[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl] pyridine-2,6-dicarboxylate.
What is the SMILES notation for bis[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl] pyridine-2,6-dicarboxylate?
The canonical SMILES for bis[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl] pyridine-2,6-dicarboxylate is O=C(OCC1CC(c2ccccc2)=NO1)c1cccc(C(=O)OCC2CC(c3ccccc3)=NO2)n1.
What is the InChIKey of bis[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl] pyridine-2,6-dicarboxylate?
The InChIKey is BHUQMOMTBYDIEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O6/c31-26(33-16-20-14-24(29-35-20)18-8-3-1-4-9-18)22-12-7-13-23(28-22)27(32)34-17-21-15-25(30-36-21)19-10-5-2-6-11-19/h1-13,20-21H,14-17H2.
What are the key properties of bis[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl] pyridine-2,6-dicarboxylate?
bis[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl] pyridine-2,6-dicarboxylate has a molecular weight of 485.50 g/mol, XLogP of 3.78, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methyl] pyridine-2,6-dicarboxylate is sourced from PubChem (CID 2815796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).