(2-methyl-1,3-benzoxazol-4-yl)methanol;methyl 2-methyl-1,3-benzoxazole-4-carboxylate

C19H18N2O5 — CID 158641727

IUPAC(2-methyl-1,3-benzoxazol-4-yl)methanol;methyl 2-methyl-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2oc(C)nc12.Cc1nc2c(CO)cccc2o1
InChIInChI=1S/C10H9NO3.C9H9NO2/c1-6-11-9-7(10(12)13-2)4-3-5-8(9)14-6;1-6-10-9-7(5-11)3-2-4-8(9)12-6/h3-5H,1-2H3;2-4,11H,5H2,1H3
InChIKeyIALVDDKPWJRKDX-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.55
Rot. Bonds2

About (2-methyl-1,3-benzoxazol-4-yl)methanol;methyl 2-methyl-1,3-benzoxazole-4-carboxylate

(2-methyl-1,3-benzoxazol-4-yl)methanol;methyl 2-methyl-1,3-benzoxazole-4-carboxylate (PubChem CID 158641727) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is (2-methyl-1,3-benzoxazol-4-yl)methanol;methyl 2-methyl-1,3-benzoxazole-4-carboxylate.

Molecular Properties

Compound Name(2-methyl-1,3-benzoxazol-4-yl)methanol;methyl 2-methyl-1,3-benzoxazole-4-carboxylate
PubChem CID158641727
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name(2-methyl-1,3-benzoxazol-4-yl)methanol;methyl 2-methyl-1,3-benzoxazole-4-carboxylate
SMILESCOC(=O)c1cccc2oc(C)nc12.Cc1nc2c(CO)cccc2o1
InChIInChI=1S/C10H9NO3.C9H9NO2/c1-6-11-9-7(10(12)13-2)4-3-5-8(9)14-6;1-6-10-9-7(5-11)3-2-4-8(9)12-6/h3-5H,1-2H3;2-4,11H,5H2,1H3
InChIKeyIALVDDKPWJRKDX-UHFFFAOYSA-N
XLogP3.55
TPSA98.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

methyl 2-methyl-1,3-benzoxazole-4-carboxylate
CID 14616762
methyl 2-ethyl-1,3-benzoxazole-4-carboxylate
CID 59625681
(2-methoxy-1,3-benzoxazol-4-yl)methanol
CID 117277912
1-(2-methyl-1,3-benzoxazol-4-yl)ethanone
CID 59626054
methyl 2-(diethylaminomethyl)-1,3-benzoxazole-4-carboxylate
CID 68994690
3-(2-methyl-1,3-benzoxazol-4-yl)propan-1-ol
CID 117282271
methyl 2-hydroxy-3-(hydroxymethyl)benzoate
CID 54246985
methyl 2-(hydroxymethyl)-1-benzofuran-4-carboxylate
CID 131290506
methyl 2-(4-methylpiperazin-1-yl)-1,3-benzoxazole-4-carboxylate
CID 66874717
methyl 2-[2-(2-aminophenyl)-1,3-benzoxazol-4-yl]-1,3-benzoxazole-4-carboxylate
CID 122415158
methyl 2-(2-acetamidophenyl)-1,3-benzoxazole-4-carboxylate
CID 122374310
(2-tert-butyl-1,3-benzoxazol-4-yl)methanol
CID 118375075

Frequently Asked Questions

What is the IUPAC name of (2-methyl-1,3-benzoxazol-4-yl)methanol;methyl 2-methyl-1,3-benzoxazole-4-carboxylate?
The IUPAC name of (2-methyl-1,3-benzoxazol-4-yl)methanol;methyl 2-methyl-1,3-benzoxazole-4-carboxylate (CID 158641727) is (2-methyl-1,3-benzoxazol-4-yl)methanol;methyl 2-methyl-1,3-benzoxazole-4-carboxylate.
What is the SMILES notation for (2-methyl-1,3-benzoxazol-4-yl)methanol;methyl 2-methyl-1,3-benzoxazole-4-carboxylate?
The canonical SMILES for (2-methyl-1,3-benzoxazol-4-yl)methanol;methyl 2-methyl-1,3-benzoxazole-4-carboxylate is COC(=O)c1cccc2oc(C)nc12.Cc1nc2c(CO)cccc2o1.
What is the InChIKey of (2-methyl-1,3-benzoxazol-4-yl)methanol;methyl 2-methyl-1,3-benzoxazole-4-carboxylate?
The InChIKey is IALVDDKPWJRKDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9NO3.C9H9NO2/c1-6-11-9-7(10(12)13-2)4-3-5-8(9)14-6;1-6-10-9-7(5-11)3-2-4-8(9)12-6/h3-5H,1-2H3;2-4,11H,5H2,1H3.
What are the key properties of (2-methyl-1,3-benzoxazol-4-yl)methanol;methyl 2-methyl-1,3-benzoxazole-4-carboxylate?
(2-methyl-1,3-benzoxazol-4-yl)methanol;methyl 2-methyl-1,3-benzoxazole-4-carboxylate has a molecular weight of 354.36 g/mol, XLogP of 3.55, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,3-benzoxazol-4-yl)methanol;methyl 2-methyl-1,3-benzoxazole-4-carboxylate is sourced from PubChem (CID 158641727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).