ethyl 2-benzyl-4-cyclohexyl-3-phenyl-3H-1,2-oxazole-5-carboxylate

C25H29NO3 — CID 134933001

IUPACethyl 2-benzyl-4-cyclohexyl-3-phenyl-3H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1=C(C2CCCCC2)C(c2ccccc2)N(Cc2ccccc2)O1
InChIInChI=1S/C25H29NO3/c1-2-28-25(27)24-22(20-14-8-4-9-15-20)23(21-16-10-5-11-17-21)26(29-24)18-19-12-6-3-7-13-19/h3,5-7,10-13,16-17,20,23H,2,4,8-9,14-15,18H2,1H3
InChIKeyXNKYAPGRWXMRJA-UHFFFAOYSA-N
MW391.51 g/mol
LogP5.57
Rot. Bonds6

About ethyl 2-benzyl-4-cyclohexyl-3-phenyl-3H-1,2-oxazole-5-carboxylate

ethyl 2-benzyl-4-cyclohexyl-3-phenyl-3H-1,2-oxazole-5-carboxylate (PubChem CID 134933001) has the molecular formula C25H29NO3 and a molecular weight of 391.51 g/mol. Its IUPAC name is ethyl 2-benzyl-4-cyclohexyl-3-phenyl-3H-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-benzyl-4-cyclohexyl-3-phenyl-3H-1,2-oxazole-5-carboxylate
PubChem CID134933001
Molecular FormulaC25H29NO3
Molecular Weight391.51 g/mol
Exact Mass391.21
IUPAC Nameethyl 2-benzyl-4-cyclohexyl-3-phenyl-3H-1,2-oxazole-5-carboxylate
SMILESCCOC(=O)C1=C(C2CCCCC2)C(c2ccccc2)N(Cc2ccccc2)O1
InChIInChI=1S/C25H29NO3/c1-2-28-25(27)24-22(20-14-8-4-9-15-20)23(21-16-10-5-11-17-21)26(29-24)18-19-12-6-3-7-13-19/h3,5-7,10-13,16-17,20,23H,2,4,8-9,14-15,18H2,1H3
InChIKeyXNKYAPGRWXMRJA-UHFFFAOYSA-N
XLogP5.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500391.51
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-benzyl-4-cyclohexyl-3-phenyl-3H-1,2-oxazole-5-carboxylate?
The IUPAC name of ethyl 2-benzyl-4-cyclohexyl-3-phenyl-3H-1,2-oxazole-5-carboxylate (CID 134933001) is ethyl 2-benzyl-4-cyclohexyl-3-phenyl-3H-1,2-oxazole-5-carboxylate.
What is the SMILES notation for ethyl 2-benzyl-4-cyclohexyl-3-phenyl-3H-1,2-oxazole-5-carboxylate?
The canonical SMILES for ethyl 2-benzyl-4-cyclohexyl-3-phenyl-3H-1,2-oxazole-5-carboxylate is CCOC(=O)C1=C(C2CCCCC2)C(c2ccccc2)N(Cc2ccccc2)O1.
What is the InChIKey of ethyl 2-benzyl-4-cyclohexyl-3-phenyl-3H-1,2-oxazole-5-carboxylate?
The InChIKey is XNKYAPGRWXMRJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29NO3/c1-2-28-25(27)24-22(20-14-8-4-9-15-20)23(21-16-10-5-11-17-21)26(29-24)18-19-12-6-3-7-13-19/h3,5-7,10-13,16-17,20,23H,2,4,8-9,14-15,18H2,1H3.
What are the key properties of ethyl 2-benzyl-4-cyclohexyl-3-phenyl-3H-1,2-oxazole-5-carboxylate?
ethyl 2-benzyl-4-cyclohexyl-3-phenyl-3H-1,2-oxazole-5-carboxylate has a molecular weight of 391.51 g/mol, XLogP of 5.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-benzyl-4-cyclohexyl-3-phenyl-3H-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 134933001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).