methyl 3-(4-methyl-1,3-benzoxazol-2-yl)benzoate

C16H13NO3 — CID 67279845

IUPACmethyl 3-(4-methyl-1,3-benzoxazol-2-yl)benzoate
SMILESCOC(=O)c1cccc(-c2nc3c(C)cccc3o2)c1
InChIInChI=1S/C16H13NO3/c1-10-5-3-8-13-14(10)17-15(20-13)11-6-4-7-12(9-11)16(18)19-2/h3-9H,1-2H3
InChIKeyLVGWIKHAWIBRCM-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.59
Rot. Bonds2

About methyl 3-(4-methyl-1,3-benzoxazol-2-yl)benzoate

methyl 3-(4-methyl-1,3-benzoxazol-2-yl)benzoate (PubChem CID 67279845) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 3-(4-methyl-1,3-benzoxazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-(4-methyl-1,3-benzoxazol-2-yl)benzoate
PubChem CID67279845
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Namemethyl 3-(4-methyl-1,3-benzoxazol-2-yl)benzoate
SMILESCOC(=O)c1cccc(-c2nc3c(C)cccc3o2)c1
InChIInChI=1S/C16H13NO3/c1-10-5-3-8-13-14(10)17-15(20-13)11-6-4-7-12(9-11)16(18)19-2/h3-9H,1-2H3
InChIKeyLVGWIKHAWIBRCM-UHFFFAOYSA-N
XLogP3.59
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-(4-methyl-1,3-benzoxazol-2-yl)benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 3-(6-methoxy-4-oxo-1,3-benzoxazin-2-yl)benzoate
CID 67890566
methyl 2-(3-iodophenyl)-1,3-benzoxazole-5-carboxylate
CID 91681322
4-methyl-2-[4-(3-phenylphenyl)phenyl]-1,3-benzoxazole
CID 163632646
methyl 2-(2,6-dimethylphenyl)-1,3-benzoxazole-5-carboxylate
CID 142739912
2-methoxy-6-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]phenol
CID 4219570
methyl 2-(3-bromophenyl)-1,3-benzoxazole-5-carboxylate
CID 91682443
4-hydroxy-3-[[3-(4-methyl-1,3-benzoxazol-2-yl)phenyl]iminomethyl]benzoic acid
CID 3617372
3-cyano-N-[4-(4-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 147401409
methyl 3-(4-fluoro-3-methylphenyl)benzoate
CID 75488193
methyl 3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate
CID 90131153
ethane;methyl 3-[5-[(6,7-dimethoxyisoquinolin-4-yl)methyl]-1,3-benzoxazol-2-yl]benzoate
CID 144620321
methyl 3-(2-methyl-6-sulfanylphenyl)benzoate
CID 174321079

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-methyl-1,3-benzoxazol-2-yl)benzoate?
The IUPAC name of methyl 3-(4-methyl-1,3-benzoxazol-2-yl)benzoate (CID 67279845) is methyl 3-(4-methyl-1,3-benzoxazol-2-yl)benzoate.
What is the SMILES notation for methyl 3-(4-methyl-1,3-benzoxazol-2-yl)benzoate?
The canonical SMILES for methyl 3-(4-methyl-1,3-benzoxazol-2-yl)benzoate is COC(=O)c1cccc(-c2nc3c(C)cccc3o2)c1.
What is the InChIKey of methyl 3-(4-methyl-1,3-benzoxazol-2-yl)benzoate?
The InChIKey is LVGWIKHAWIBRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-10-5-3-8-13-14(10)17-15(20-13)11-6-4-7-12(9-11)16(18)19-2/h3-9H,1-2H3.
What are the key properties of methyl 3-(4-methyl-1,3-benzoxazol-2-yl)benzoate?
methyl 3-(4-methyl-1,3-benzoxazol-2-yl)benzoate has a molecular weight of 267.28 g/mol, XLogP of 3.59, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-methyl-1,3-benzoxazol-2-yl)benzoate is sourced from PubChem (CID 67279845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).