3-cyanopropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate

C22H20N2O4 — CID 155552111

IUPAC3-cyanopropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1onc(-c2ccccc2)c1COc1ccc(C(=O)OCCCC#N)cc1
InChIInChI=1S/C22H20N2O4/c1-16-20(21(24-28-16)17-7-3-2-4-8-17)15-27-19-11-9-18(10-12-19)22(25)26-14-6-5-13-23/h2-4,7-12H,5-6,14-15H2,1H3
InChIKeyJWWFYHFSBIPDKO-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.69
Rot. Bonds8

About 3-cyanopropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate

3-cyanopropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate (PubChem CID 155552111) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 3-cyanopropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate.

Molecular Properties

Compound Name3-cyanopropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate
PubChem CID155552111
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name3-cyanopropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate
SMILESCc1onc(-c2ccccc2)c1COc1ccc(C(=O)OCCCC#N)cc1
InChIInChI=1S/C22H20N2O4/c1-16-20(21(24-28-16)17-7-3-2-4-8-17)15-27-19-11-9-18(10-12-19)22(25)26-14-6-5-13-23/h2-4,7-12H,5-6,14-15H2,1H3
InChIKeyJWWFYHFSBIPDKO-UHFFFAOYSA-N
XLogP4.69
TPSA85.35 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2399711
[(Z)-4-amino-3-cyano-2-oxopent-3-enyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 6051702
[4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]phenyl]-phenylmethanone
CID 18074313
2-benzoyloxyethyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 42977015
4-[[4-[3-(2-ethoxyethoxy)propyl]phenoxy]methyl]-5-methyl-3-phenyl-1,2-oxazole
CID 68883684
2-(4-methylphenoxy)ethyl 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2614298
ethyl 6-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]pyridazine-3-carboxylate
CID 42630254
methyl (2S)-2-[[(E)-3-[4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]phenyl]prop-2-enoyl]amino]-3-phenylpropanoate
CID 156757058
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] 4-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 42980957
5-cyanopentyl benzoate
CID 118627179
methyl 3-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]-1,2-oxazole-5-carboxylate
CID 67492296
cyanomethyl 3-[(3,5-dimethyl-1,2-oxazol-4-yl)methoxy]benzoate
CID 2637058

Frequently Asked Questions

What is the IUPAC name of 3-cyanopropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate?
The IUPAC name of 3-cyanopropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate (CID 155552111) is 3-cyanopropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate.
What is the SMILES notation for 3-cyanopropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate?
The canonical SMILES for 3-cyanopropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate is Cc1onc(-c2ccccc2)c1COc1ccc(C(=O)OCCCC#N)cc1.
What is the InChIKey of 3-cyanopropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate?
The InChIKey is JWWFYHFSBIPDKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-16-20(21(24-28-16)17-7-3-2-4-8-17)15-27-19-11-9-18(10-12-19)22(25)26-14-6-5-13-23/h2-4,7-12H,5-6,14-15H2,1H3.
What are the key properties of 3-cyanopropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate?
3-cyanopropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate has a molecular weight of 376.41 g/mol, XLogP of 4.69, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyanopropyl 4-[(5-methyl-3-phenyl-1,2-oxazol-4-yl)methoxy]benzoate is sourced from PubChem (CID 155552111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).