[4-(2-cyanophenyl)phenyl]methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate

C25H18N2O3 — CID 18229433

IUPAC[4-(2-cyanophenyl)phenyl]methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
SMILESCc1oc(-c2ccccc2)nc1C(=O)OCc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C25H18N2O3/c1-17-23(27-24(30-17)20-7-3-2-4-8-20)25(28)29-16-18-11-13-19(14-12-18)22-10-6-5-9-21(22)15-26/h2-14H,16H2,1H3
InChIKeyOXKHEIBDVWYOSJ-UHFFFAOYSA-N
MW394.43 g/mol
LogP5.55
Rot. Bonds5

About [4-(2-cyanophenyl)phenyl]methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate

[4-(2-cyanophenyl)phenyl]methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate (PubChem CID 18229433) has the molecular formula C25H18N2O3 and a molecular weight of 394.43 g/mol. Its IUPAC name is [4-(2-cyanophenyl)phenyl]methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Name[4-(2-cyanophenyl)phenyl]methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
PubChem CID18229433
Molecular FormulaC25H18N2O3
Molecular Weight394.43 g/mol
Exact Mass394.13
IUPAC Name[4-(2-cyanophenyl)phenyl]methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
SMILESCc1oc(-c2ccccc2)nc1C(=O)OCc1ccc(-c2ccccc2C#N)cc1
InChIInChI=1S/C25H18N2O3/c1-17-23(27-24(30-17)20-7-3-2-4-8-20)25(28)29-16-18-11-13-19(14-12-18)22-10-6-5-9-21(22)15-26/h2-14H,16H2,1H3
InChIKeyOXKHEIBDVWYOSJ-UHFFFAOYSA-N
XLogP5.55
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.43
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(5-phenyl-1,3,4-oxadiazol-2-yl)methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 2669364
2-hydroxyethyl 5-methyl-2-(4-phenylphenyl)-1,3-oxazole-4-carboxylate
CID 151350857
[4-(2-cyanophenyl)phenyl]methyl 3-methyl-4-oxophthalazine-1-carboxylate
CID 55512083
[2-oxo-2-(4-phenylphenyl)ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7727475
2-oxopropyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 55310658
[2-oxo-2-(2-phenylanilino)ethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7726467
2,2,2-trifluoroethyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 71392848
[2-[(4-methylphenyl)methylamino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 17443218
[4-(2-cyanophenyl)phenyl]methyl 2,3,4-trimethoxybenzoate
CID 30290785
(4-methoxycarbonyl-5-methylfuran-2-yl)methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7726770
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 7726248
[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl] 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate
CID 46639103

Frequently Asked Questions

What is the IUPAC name of [4-(2-cyanophenyl)phenyl]methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
The IUPAC name of [4-(2-cyanophenyl)phenyl]methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate (CID 18229433) is [4-(2-cyanophenyl)phenyl]methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate.
What is the SMILES notation for [4-(2-cyanophenyl)phenyl]methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
The canonical SMILES for [4-(2-cyanophenyl)phenyl]methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate is Cc1oc(-c2ccccc2)nc1C(=O)OCc1ccc(-c2ccccc2C#N)cc1.
What is the InChIKey of [4-(2-cyanophenyl)phenyl]methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
The InChIKey is OXKHEIBDVWYOSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N2O3/c1-17-23(27-24(30-17)20-7-3-2-4-8-20)25(28)29-16-18-11-13-19(14-12-18)22-10-6-5-9-21(22)15-26/h2-14H,16H2,1H3.
What are the key properties of [4-(2-cyanophenyl)phenyl]methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate?
[4-(2-cyanophenyl)phenyl]methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate has a molecular weight of 394.43 g/mol, XLogP of 5.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-cyanophenyl)phenyl]methyl 5-methyl-2-phenyl-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 18229433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).