2-methylbutyl 4-[(E)-2-(5-cyclohexyl-6-methyl-1,3-benzoxazol-2-yl)ethenyl]benzoate

C28H33NO3 — CID 20612804

IUPAC2-methylbutyl 4-[(E)-2-(5-cyclohexyl-6-methyl-1,3-benzoxazol-2-yl)ethenyl]benzoate
SMILESCCC(C)COC(=O)c1ccc(/C=C/c2nc3cc(C4CCCCC4)c(C)cc3o2)cc1
InChIInChI=1S/C28H33NO3/c1-4-19(2)18-31-28(30)23-13-10-21(11-14-23)12-15-27-29-25-17-24(20(3)16-26(25)32-27)22-8-6-5-7-9-22/h10-17,19,22H,4-9,18H2,1-3H3/b15-12+
InChIKeyHIUOFURJRUHVBC-NTCAYCPXSA-N
MW431.58 g/mol
LogP7.56
Rot. Bonds7

About 2-methylbutyl 4-[(E)-2-(5-cyclohexyl-6-methyl-1,3-benzoxazol-2-yl)ethenyl]benzoate

2-methylbutyl 4-[(E)-2-(5-cyclohexyl-6-methyl-1,3-benzoxazol-2-yl)ethenyl]benzoate (PubChem CID 20612804) has the molecular formula C28H33NO3 and a molecular weight of 431.58 g/mol. Its IUPAC name is 2-methylbutyl 4-[(E)-2-(5-cyclohexyl-6-methyl-1,3-benzoxazol-2-yl)ethenyl]benzoate.

Molecular Properties

Compound Name2-methylbutyl 4-[(E)-2-(5-cyclohexyl-6-methyl-1,3-benzoxazol-2-yl)ethenyl]benzoate
PubChem CID20612804
Molecular FormulaC28H33NO3
Molecular Weight431.58 g/mol
Exact Mass431.25
IUPAC Name2-methylbutyl 4-[(E)-2-(5-cyclohexyl-6-methyl-1,3-benzoxazol-2-yl)ethenyl]benzoate
SMILESCCC(C)COC(=O)c1ccc(/C=C/c2nc3cc(C4CCCCC4)c(C)cc3o2)cc1
InChIInChI=1S/C28H33NO3/c1-4-19(2)18-31-28(30)23-13-10-21(11-14-23)12-15-27-29-25-17-24(20(3)16-26(25)32-27)22-8-6-5-7-9-22/h10-17,19,22H,4-9,18H2,1-3H3/b15-12+
InChIKeyHIUOFURJRUHVBC-NTCAYCPXSA-N
XLogP7.56
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.58
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylbutyl 4-[(E)-2-(5-cyclohexyl-6-methyl-1,3-benzoxazol-2-yl)ethenyl]benzoate?
The IUPAC name of 2-methylbutyl 4-[(E)-2-(5-cyclohexyl-6-methyl-1,3-benzoxazol-2-yl)ethenyl]benzoate (CID 20612804) is 2-methylbutyl 4-[(E)-2-(5-cyclohexyl-6-methyl-1,3-benzoxazol-2-yl)ethenyl]benzoate.
What is the SMILES notation for 2-methylbutyl 4-[(E)-2-(5-cyclohexyl-6-methyl-1,3-benzoxazol-2-yl)ethenyl]benzoate?
The canonical SMILES for 2-methylbutyl 4-[(E)-2-(5-cyclohexyl-6-methyl-1,3-benzoxazol-2-yl)ethenyl]benzoate is CCC(C)COC(=O)c1ccc(/C=C/c2nc3cc(C4CCCCC4)c(C)cc3o2)cc1.
What is the InChIKey of 2-methylbutyl 4-[(E)-2-(5-cyclohexyl-6-methyl-1,3-benzoxazol-2-yl)ethenyl]benzoate?
The InChIKey is HIUOFURJRUHVBC-NTCAYCPXSA-N. The full InChI is InChI=1S/C28H33NO3/c1-4-19(2)18-31-28(30)23-13-10-21(11-14-23)12-15-27-29-25-17-24(20(3)16-26(25)32-27)22-8-6-5-7-9-22/h10-17,19,22H,4-9,18H2,1-3H3/b15-12+.
What are the key properties of 2-methylbutyl 4-[(E)-2-(5-cyclohexyl-6-methyl-1,3-benzoxazol-2-yl)ethenyl]benzoate?
2-methylbutyl 4-[(E)-2-(5-cyclohexyl-6-methyl-1,3-benzoxazol-2-yl)ethenyl]benzoate has a molecular weight of 431.58 g/mol, XLogP of 7.56, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylbutyl 4-[(E)-2-(5-cyclohexyl-6-methyl-1,3-benzoxazol-2-yl)ethenyl]benzoate is sourced from PubChem (CID 20612804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).