5-cyclohexyl-2-[4-[4-(5-cyclohexyl-6-ethoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-methyl-1,3-benzoxazole

C41H42N2O3 — CID 59929225

IUPAC5-cyclohexyl-2-[4-[4-(5-cyclohexyl-6-ethoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-methyl-1,3-benzoxazole
SMILESCCOc1cc2oc(-c3ccc(-c4ccc(-c5nc6cc(C7CCCCC7)c(C)cc6o5)cc4)cc3)nc2cc1C1CCCCC1
InChIInChI=1S/C41H42N2O3/c1-3-44-37-25-39-36(24-34(37)30-12-8-5-9-13-30)43-41(46-39)32-20-16-28(17-21-32)27-14-18-31(19-15-27)40-42-35-23-33(26(2)22-38(35)45-40)29-10-6-4-7-11-29/h14-25,29-30H,3-13H2,1-2H3
InChIKeyVJLAWYLOEDGXTN-UHFFFAOYSA-N
MW610.80 g/mol
LogP11.77
Rot. Bonds7

About 5-cyclohexyl-2-[4-[4-(5-cyclohexyl-6-ethoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-methyl-1,3-benzoxazole

5-cyclohexyl-2-[4-[4-(5-cyclohexyl-6-ethoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-methyl-1,3-benzoxazole (PubChem CID 59929225) has the molecular formula C41H42N2O3 and a molecular weight of 610.80 g/mol. Its IUPAC name is 5-cyclohexyl-2-[4-[4-(5-cyclohexyl-6-ethoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-methyl-1,3-benzoxazole.

Molecular Properties

Compound Name5-cyclohexyl-2-[4-[4-(5-cyclohexyl-6-ethoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-methyl-1,3-benzoxazole
PubChem CID59929225
Molecular FormulaC41H42N2O3
Molecular Weight610.80 g/mol
Exact Mass610.32
IUPAC Name5-cyclohexyl-2-[4-[4-(5-cyclohexyl-6-ethoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-methyl-1,3-benzoxazole
SMILESCCOc1cc2oc(-c3ccc(-c4ccc(-c5nc6cc(C7CCCCC7)c(C)cc6o5)cc4)cc3)nc2cc1C1CCCCC1
InChIInChI=1S/C41H42N2O3/c1-3-44-37-25-39-36(24-34(37)30-12-8-5-9-13-30)43-41(46-39)32-20-16-28(17-21-32)27-14-18-31(19-15-27)40-42-35-23-33(26(2)22-38(35)45-40)29-10-6-4-7-11-29/h14-25,29-30H,3-13H2,1-2H3
InChIKeyVJLAWYLOEDGXTN-UHFFFAOYSA-N
XLogP11.77
TPSA61.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.80
LogP ≤ 511.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-2-[4-[4-(5-cyclohexyl-6-ethoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-methyl-1,3-benzoxazole?
The IUPAC name of 5-cyclohexyl-2-[4-[4-(5-cyclohexyl-6-ethoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-methyl-1,3-benzoxazole (CID 59929225) is 5-cyclohexyl-2-[4-[4-(5-cyclohexyl-6-ethoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-methyl-1,3-benzoxazole.
What is the SMILES notation for 5-cyclohexyl-2-[4-[4-(5-cyclohexyl-6-ethoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-methyl-1,3-benzoxazole?
The canonical SMILES for 5-cyclohexyl-2-[4-[4-(5-cyclohexyl-6-ethoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-methyl-1,3-benzoxazole is CCOc1cc2oc(-c3ccc(-c4ccc(-c5nc6cc(C7CCCCC7)c(C)cc6o5)cc4)cc3)nc2cc1C1CCCCC1.
What is the InChIKey of 5-cyclohexyl-2-[4-[4-(5-cyclohexyl-6-ethoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-methyl-1,3-benzoxazole?
The InChIKey is VJLAWYLOEDGXTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N2O3/c1-3-44-37-25-39-36(24-34(37)30-12-8-5-9-13-30)43-41(46-39)32-20-16-28(17-21-32)27-14-18-31(19-15-27)40-42-35-23-33(26(2)22-38(35)45-40)29-10-6-4-7-11-29/h14-25,29-30H,3-13H2,1-2H3.
What are the key properties of 5-cyclohexyl-2-[4-[4-(5-cyclohexyl-6-ethoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-methyl-1,3-benzoxazole?
5-cyclohexyl-2-[4-[4-(5-cyclohexyl-6-ethoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-methyl-1,3-benzoxazole has a molecular weight of 610.80 g/mol, XLogP of 11.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-2-[4-[4-(5-cyclohexyl-6-ethoxy-1,3-benzoxazol-2-yl)phenyl]phenyl]-6-methyl-1,3-benzoxazole is sourced from PubChem (CID 59929225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).