ethyl 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-1,3-oxazole-2-carboxylate

C27H39NO3 — CID 90033688

IUPACethyl 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-1,3-oxazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(CC2CCCCC2)o1
InChIInChI=1S/C27H39NO3/c1-8-30-25(29)24-28-23(22(31-24)14-18-12-10-9-11-13-18)19-15-20(26(2,3)4)17-21(16-19)27(5,6)7/h15-18H,8-14H2,1-7H3
InChIKeyPRNSIXGOQKPRPS-UHFFFAOYSA-N
MW425.61 g/mol
LogP7.24
Rot. Bonds5

About ethyl 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-1,3-oxazole-2-carboxylate

ethyl 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-1,3-oxazole-2-carboxylate (PubChem CID 90033688) has the molecular formula C27H39NO3 and a molecular weight of 425.61 g/mol. Its IUPAC name is ethyl 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-1,3-oxazole-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-1,3-oxazole-2-carboxylate
PubChem CID90033688
Molecular FormulaC27H39NO3
Molecular Weight425.61 g/mol
Exact Mass425.29
IUPAC Nameethyl 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-1,3-oxazole-2-carboxylate
SMILESCCOC(=O)c1nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(CC2CCCCC2)o1
InChIInChI=1S/C27H39NO3/c1-8-30-25(29)24-28-23(22(31-24)14-18-12-10-9-11-13-18)19-15-20(26(2,3)4)17-21(16-19)27(5,6)7/h15-18H,8-14H2,1-7H3
InChIKeyPRNSIXGOQKPRPS-UHFFFAOYSA-N
XLogP7.24
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.61
LogP ≤ 57.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-1,3-oxazole-2-carboxylate?
The IUPAC name of ethyl 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-1,3-oxazole-2-carboxylate (CID 90033688) is ethyl 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-1,3-oxazole-2-carboxylate.
What is the SMILES notation for ethyl 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-1,3-oxazole-2-carboxylate?
The canonical SMILES for ethyl 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-1,3-oxazole-2-carboxylate is CCOC(=O)c1nc(-c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c(CC2CCCCC2)o1.
What is the InChIKey of ethyl 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-1,3-oxazole-2-carboxylate?
The InChIKey is PRNSIXGOQKPRPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39NO3/c1-8-30-25(29)24-28-23(22(31-24)14-18-12-10-9-11-13-18)19-15-20(26(2,3)4)17-21(16-19)27(5,6)7/h15-18H,8-14H2,1-7H3.
What are the key properties of ethyl 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-1,3-oxazole-2-carboxylate?
ethyl 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-1,3-oxazole-2-carboxylate has a molecular weight of 425.61 g/mol, XLogP of 7.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(cyclohexylmethyl)-4-(3,5-ditert-butylphenyl)-1,3-oxazole-2-carboxylate is sourced from PubChem (CID 90033688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).