[4-(cyanomethyl)phenyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

C19H12Cl2N2O3 — CID 2800043

IUPAC[4-(cyanomethyl)phenyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Oc1ccc(CC#N)cc1
InChIInChI=1S/C19H12Cl2N2O3/c1-11-16(18(23-26-11)17-14(20)3-2-4-15(17)21)19(24)25-13-7-5-12(6-8-13)9-10-22/h2-8H,9H2,1H3
InChIKeyDFFDHNKVLYLKFV-UHFFFAOYSA-N
MW387.22 g/mol
LogP5.24
Rot. Bonds4

About [4-(cyanomethyl)phenyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate

[4-(cyanomethyl)phenyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (PubChem CID 2800043) has the molecular formula C19H12Cl2N2O3 and a molecular weight of 387.22 g/mol. Its IUPAC name is [4-(cyanomethyl)phenyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.

Molecular Properties

Compound Name[4-(cyanomethyl)phenyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
PubChem CID2800043
Molecular FormulaC19H12Cl2N2O3
Molecular Weight387.22 g/mol
Exact Mass386.02
IUPAC Name[4-(cyanomethyl)phenyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
SMILESCc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Oc1ccc(CC#N)cc1
InChIInChI=1S/C19H12Cl2N2O3/c1-11-16(18(23-26-11)17-14(20)3-2-4-15(17)21)19(24)25-13-7-5-12(6-8-13)9-10-22/h2-8H,9H2,1H3
InChIKeyDFFDHNKVLYLKFV-UHFFFAOYSA-N
XLogP5.24
TPSA76.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.22
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-iodophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2818681
2-phenoxyethyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 59520410
2-bromo-1-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]ethanone
CID 3251399
methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2775337
[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]-phenylmethanone
CID 2805168
(5-chloro-1,2-benzoxazol-3-yl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 23791819
(2-cyanophenyl)methyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 9341086
[1-methyl-3-(trifluoromethyl)pyrazol-5-yl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2807374
2-(4-fluorophenoxy)ethyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 7825415
[[amino-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 2-chloroacetate
CID 2781697
[(E)-[amino-[3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazol-4-yl]methylidene]amino] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 6293797
(4-acetylphenyl) 5-methyl-3-phenyl-1,2-oxazole-4-carboxylate
CID 2648489

Frequently Asked Questions

What is the IUPAC name of [4-(cyanomethyl)phenyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The IUPAC name of [4-(cyanomethyl)phenyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate (CID 2800043) is [4-(cyanomethyl)phenyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate.
What is the SMILES notation for [4-(cyanomethyl)phenyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The canonical SMILES for [4-(cyanomethyl)phenyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is Cc1onc(-c2c(Cl)cccc2Cl)c1C(=O)Oc1ccc(CC#N)cc1.
What is the InChIKey of [4-(cyanomethyl)phenyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
The InChIKey is DFFDHNKVLYLKFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12Cl2N2O3/c1-11-16(18(23-26-11)17-14(20)3-2-4-15(17)21)19(24)25-13-7-5-12(6-8-13)9-10-22/h2-8H,9H2,1H3.
What are the key properties of [4-(cyanomethyl)phenyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate?
[4-(cyanomethyl)phenyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate has a molecular weight of 387.22 g/mol, XLogP of 5.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyanomethyl)phenyl] 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate is sourced from PubChem (CID 2800043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).