3-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one

C18H19NO4 — CID 648088

IUPAC3-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCCOc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1OC
InChIInChI=1S/C18H19NO4/c1-4-22-16-8-6-13(10-17(16)21-3)11-19-14-9-12(2)5-7-15(14)23-18(19)20/h5-10H,4,11H2,1-3H3
InChIKeyQIHMTVARRNRROX-UHFFFAOYSA-N
MW313.35 g/mol
LogP3.36
Rot. Bonds5

About 3-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one

3-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one (PubChem CID 648088) has the molecular formula C18H19NO4 and a molecular weight of 313.35 g/mol. Its IUPAC name is 3-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
PubChem CID648088
Molecular FormulaC18H19NO4
Molecular Weight313.35 g/mol
Exact Mass313.13
IUPAC Name3-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCCOc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1OC
InChIInChI=1S/C18H19NO4/c1-4-22-16-8-6-13(10-17(16)21-3)11-19-14-9-12(2)5-7-15(14)23-18(19)20/h5-10H,4,11H2,1-3H3
InChIKeyQIHMTVARRNRROX-UHFFFAOYSA-N
XLogP3.36
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.35
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

3-Benzyl-5-methyl-3H-benzooxazol-2-one
CID 1087842
3-(4-ethoxybenzyl)-1,3-benzoxazol-2(3H)-one
CID 2989877
3-(2-Methoxy-benzyl)-5-methyl-3H-benzooxazol-2-one
CID 851211
ethyl 2-(5-methyl-2-oxobenzo[d]oxazol-3(2H)-yl)acetate
CID 2056744
3-[(3-Methoxyphenyl)methyl]-1,3-benzoxazol-2-one
CID 2086421
3-benzyl-6-methylbenzo[d]oxazol-2(3H)-one
CID 52950186
5-Methyl-3-(2-o-tolyloxy-ethyl)-3H-benzooxazol-2-one
CID 851216
5-Methyl-3-[2-(3-methylphenoxy)ethyl]-1,3-benzoxazol-2-one
CID 851217
5-Methyl-3-[3-(2-methylphenoxy)propyl]-1,3-benzoxazol-2-one
CID 2130277
5-Methyl-3-(3-m-tolyloxy-propyl)-3H-benzooxazol-2-one
CID 2130278
5-methyl-3-(4-propoxybenzyl)benzo[d]oxazol-2(3H)-one
CID 2141780
3-[3-(3-methylphenoxy)propyl]-1,3-benzoxazol-2(3H)-one
CID 2147692

Frequently Asked Questions

What is the IUPAC name of 3-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one (CID 648088) is 3-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one is CCOc1ccc(Cn2c(=O)oc3ccc(C)cc32)cc1OC.
What is the InChIKey of 3-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The InChIKey is QIHMTVARRNRROX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO4/c1-4-22-16-8-6-13(10-17(16)21-3)11-19-14-9-12(2)5-7-15(14)23-18(19)20/h5-10H,4,11H2,1-3H3.
What are the key properties of 3-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
3-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one has a molecular weight of 313.35 g/mol, XLogP of 3.36, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-ethoxy-3-methoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 648088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).