methyl 4-(6-methyl-1,3-benzoxazol-2-yl)benzoate

C16H13NO3 — CID 651240

IUPACmethyl 4-(6-methyl-1,3-benzoxazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3ccc(C)cc3o2)cc1
InChIInChI=1S/C16H13NO3/c1-10-3-8-13-14(9-10)20-15(17-13)11-4-6-12(7-5-11)16(18)19-2/h3-9H,1-2H3
InChIKeyQHFPLQJQGDKMSF-UHFFFAOYSA-N
MW267.28 g/mol
LogP3.59
Rot. Bonds2

About methyl 4-(6-methyl-1,3-benzoxazol-2-yl)benzoate

methyl 4-(6-methyl-1,3-benzoxazol-2-yl)benzoate (PubChem CID 651240) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is methyl 4-(6-methyl-1,3-benzoxazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(6-methyl-1,3-benzoxazol-2-yl)benzoate
PubChem CID651240
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Namemethyl 4-(6-methyl-1,3-benzoxazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3ccc(C)cc3o2)cc1
InChIInChI=1S/C16H13NO3/c1-10-3-8-13-14(9-10)20-15(17-13)11-4-6-12(7-5-11)16(18)19-2/h3-9H,1-2H3
InChIKeyQHFPLQJQGDKMSF-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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(6-methyl-1,3-benzoxazol-2-yl)benzoate?
The IUPAC name of methyl 4-(6-methyl-1,3-benzoxazol-2-yl)benzoate (CID 651240) is methyl 4-(6-methyl-1,3-benzoxazol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(6-methyl-1,3-benzoxazol-2-yl)benzoate?
The canonical SMILES for methyl 4-(6-methyl-1,3-benzoxazol-2-yl)benzoate is COC(=O)c1ccc(-c2nc3ccc(C)cc3o2)cc1.
What is the InChIKey of methyl 4-(6-methyl-1,3-benzoxazol-2-yl)benzoate?
The InChIKey is QHFPLQJQGDKMSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO3/c1-10-3-8-13-14(9-10)20-15(17-13)11-4-6-12(7-5-11)16(18)19-2/h3-9H,1-2H3.
What are the key properties of methyl 4-(6-methyl-1,3-benzoxazol-2-yl)benzoate?
methyl 4-(6-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 4-(6-methyl-1,3-benzoxazol-2-yl)benzoate is sourced from PubChem (CID 651240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).