methyl 2-[1-adamantyl(phenoxy)methyl]-1,3-benzoxazole-6-carboxylate

C26H27NO4 — CID 90967137

IUPACmethyl 2-[1-adamantyl(phenoxy)methyl]-1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(C(Oc3ccccc3)C34CC5CC(CC(C5)C3)C4)oc2c1
InChIInChI=1S/C26H27NO4/c1-29-25(28)19-7-8-21-22(12-19)31-24(27-21)23(30-20-5-3-2-4-6-20)26-13-16-9-17(14-26)11-18(10-16)15-26/h2-8,12,16-18,23H,9-11,13-15H2,1H3
InChIKeyGORIPQFPAOUQGE-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.95
Rot. Bonds5

About methyl 2-[1-adamantyl(phenoxy)methyl]-1,3-benzoxazole-6-carboxylate

methyl 2-[1-adamantyl(phenoxy)methyl]-1,3-benzoxazole-6-carboxylate (PubChem CID 90967137) has the molecular formula C26H27NO4 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl 2-[1-adamantyl(phenoxy)methyl]-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-adamantyl(phenoxy)methyl]-1,3-benzoxazole-6-carboxylate
PubChem CID90967137
Molecular FormulaC26H27NO4
Molecular Weight417.51 g/mol
Exact Mass417.19
IUPAC Namemethyl 2-[1-adamantyl(phenoxy)methyl]-1,3-benzoxazole-6-carboxylate
SMILESCOC(=O)c1ccc2nc(C(Oc3ccccc3)C34CC5CC(CC(C5)C3)C4)oc2c1
InChIInChI=1S/C26H27NO4/c1-29-25(28)19-7-8-21-22(12-19)31-24(27-21)23(30-20-5-3-2-4-6-20)26-13-16-9-17(14-26)11-18(10-16)15-26/h2-8,12,16-18,23H,9-11,13-15H2,1H3
InChIKeyGORIPQFPAOUQGE-UHFFFAOYSA-N
XLogP5.95
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-methylsulfanyl-1,3-benzoxazole-6-carboxylate
CID 59603330
(E)-3-(6-methoxycarbonyl-1,3-benzoxazol-2-yl)prop-2-enoic acid
CID 84632665
methyl phenazine-2-carboxylate
CID 617185
2-[(6-methoxycarbonyl-1,3-benzoxazol-2-yl)amino]-3-tritylsulfanylpropanoic acid
CID 67402302
N-(3-methoxyphenyl)-2-propan-2-yl-1,3-benzoxazole-6-carboxamide
CID 53089494
2-(difluoromethyl)-1,3-benzoxazole-6-carbonyl chloride
CID 118843437
(3-methoxycarbonylphenyl) naphthalene-2-carboxylate
CID 7924245
methyl 2-(1-methylpyrrol-3-yl)-1,3-benzoxazole-6-carboxylate
CID 138543419
5-O-methyl 1-O,3-O-diphenyl benzene-1,3,5-tricarboxylate
CID 71365622
ethane;methyl naphthalene-2-carboxylate
CID 143895262
N-[(2R)-4-phenylbutan-2-yl]-2-propan-2-yl-1,3-benzoxazole-6-carboxamide
CID 95074884
N-(4-methoxyphenyl)-2-propan-2-yl-1,3-benzoxazole-6-carboxamide
CID 53089495

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-adamantyl(phenoxy)methyl]-1,3-benzoxazole-6-carboxylate?
The IUPAC name of methyl 2-[1-adamantyl(phenoxy)methyl]-1,3-benzoxazole-6-carboxylate (CID 90967137) is methyl 2-[1-adamantyl(phenoxy)methyl]-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for methyl 2-[1-adamantyl(phenoxy)methyl]-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for methyl 2-[1-adamantyl(phenoxy)methyl]-1,3-benzoxazole-6-carboxylate is COC(=O)c1ccc2nc(C(Oc3ccccc3)C34CC5CC(CC(C5)C3)C4)oc2c1.
What is the InChIKey of methyl 2-[1-adamantyl(phenoxy)methyl]-1,3-benzoxazole-6-carboxylate?
The InChIKey is GORIPQFPAOUQGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27NO4/c1-29-25(28)19-7-8-21-22(12-19)31-24(27-21)23(30-20-5-3-2-4-6-20)26-13-16-9-17(14-26)11-18(10-16)15-26/h2-8,12,16-18,23H,9-11,13-15H2,1H3.
What are the key properties of methyl 2-[1-adamantyl(phenoxy)methyl]-1,3-benzoxazole-6-carboxylate?
methyl 2-[1-adamantyl(phenoxy)methyl]-1,3-benzoxazole-6-carboxylate has a molecular weight of 417.51 g/mol, XLogP of 5.95, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-adamantyl(phenoxy)methyl]-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 90967137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).