methyl N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamate

C16H13ClN2O3 — CID 10267851

IUPACmethyl N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1
InChIInChI=1S/C16H13ClN2O3/c1-9-3-6-14-13(7-9)19-15(22-14)11-8-10(4-5-12(11)17)18-16(20)21-2/h3-8H,1-2H3,(H,18,20)
InChIKeyMZCYTJFRTQOALO-UHFFFAOYSA-N
MW316.74 g/mol
LogP4.63
Rot. Bonds2

About methyl N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamate

methyl N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamate (PubChem CID 10267851) has the molecular formula C16H13ClN2O3 and a molecular weight of 316.74 g/mol. Its IUPAC name is methyl N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamate
PubChem CID10267851
Molecular FormulaC16H13ClN2O3
Molecular Weight316.74 g/mol
Exact Mass316.06
IUPAC Namemethyl N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamate
SMILESCOC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1
InChIInChI=1S/C16H13ClN2O3/c1-9-3-6-14-13(7-9)19-15(22-14)11-8-10(4-5-12(11)17)18-16(20)21-2/h3-8H,1-2H3,(H,18,20)
InChIKeyMZCYTJFRTQOALO-UHFFFAOYSA-N
XLogP4.63
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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Benzoxazole, 5-methyl-2-(4-methylphenyl)-
CID 85307
2-(4-Chlorophenyl)benzoxazole
CID 14355
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CID 350189
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CID 721056

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamate?
The IUPAC name of methyl N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamate (CID 10267851) is methyl N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamate.
What is the SMILES notation for methyl N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamate?
The canonical SMILES for methyl N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamate is COC(=O)Nc1ccc(Cl)c(-c2nc3cc(C)ccc3o2)c1.
What is the InChIKey of methyl N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamate?
The InChIKey is MZCYTJFRTQOALO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O3/c1-9-3-6-14-13(7-9)19-15(22-14)11-8-10(4-5-12(11)17)18-16(20)21-2/h3-8H,1-2H3,(H,18,20).
What are the key properties of methyl N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamate?
methyl N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamate has a molecular weight of 316.74 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-chloro-3-(5-methyl-1,3-benzoxazol-2-yl)phenyl]carbamate is sourced from PubChem (CID 10267851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).