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

C15H11NO3 — CID 650931

IUPACmethyl 4-(1,3-benzoxazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C15H11NO3/c1-18-15(17)11-8-6-10(7-9-11)14-16-12-4-2-3-5-13(12)19-14/h2-9H,1H3
InChIKeyKDKBWBVNDADEON-UHFFFAOYSA-N
MW253.26 g/mol
LogP3.28
Rot. Bonds2

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

methyl 4-(1,3-benzoxazol-2-yl)benzoate (PubChem CID 650931) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is methyl 4-(1,3-benzoxazol-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(1,3-benzoxazol-2-yl)benzoate
PubChem CID650931
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Namemethyl 4-(1,3-benzoxazol-2-yl)benzoate
SMILESCOC(=O)c1ccc(-c2nc3ccccc3o2)cc1
InChIInChI=1S/C15H11NO3/c1-18-15(17)11-8-6-10(7-9-11)14-16-12-4-2-3-5-13(12)19-14/h2-9H,1H3
InChIKeyKDKBWBVNDADEON-UHFFFAOYSA-N
XLogP3.28
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-benzoxazol-2-yl)benzoate?
The IUPAC name of methyl 4-(1,3-benzoxazol-2-yl)benzoate (CID 650931) is methyl 4-(1,3-benzoxazol-2-yl)benzoate.
What is the SMILES notation for methyl 4-(1,3-benzoxazol-2-yl)benzoate?
The canonical SMILES for methyl 4-(1,3-benzoxazol-2-yl)benzoate is COC(=O)c1ccc(-c2nc3ccccc3o2)cc1.
What is the InChIKey of methyl 4-(1,3-benzoxazol-2-yl)benzoate?
The InChIKey is KDKBWBVNDADEON-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO3/c1-18-15(17)11-8-6-10(7-9-11)14-16-12-4-2-3-5-13(12)19-14/h2-9H,1H3.
What are the key properties of methyl 4-(1,3-benzoxazol-2-yl)benzoate?
methyl 4-(1,3-benzoxazol-2-yl)benzoate has a molecular weight of 253.26 g/mol, XLogP of 3.28, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-benzoxazol-2-yl)benzoate is sourced from PubChem (CID 650931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).