3-[(3,5-dimethoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one

C17H17NO4 — CID 52948617

IUPAC3-[(3,5-dimethoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCOc1cc(Cn2c(=O)oc3ccc(C)cc32)cc(OC)c1
InChIInChI=1S/C17H17NO4/c1-11-4-5-16-15(6-11)18(17(19)22-16)10-12-7-13(20-2)9-14(8-12)21-3/h4-9H,10H2,1-3H3
InChIKeyCJJDBLVCFDTRQN-UHFFFAOYSA-N
MW299.33 g/mol
LogP2.97
Rot. Bonds4

About 3-[(3,5-dimethoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one

3-[(3,5-dimethoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one (PubChem CID 52948617) has the molecular formula C17H17NO4 and a molecular weight of 299.33 g/mol. Its IUPAC name is 3-[(3,5-dimethoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name3-[(3,5-dimethoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
PubChem CID52948617
Molecular FormulaC17H17NO4
Molecular Weight299.33 g/mol
Exact Mass299.12
IUPAC Name3-[(3,5-dimethoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one
SMILESCOc1cc(Cn2c(=O)oc3ccc(C)cc32)cc(OC)c1
InChIInChI=1S/C17H17NO4/c1-11-4-5-16-15(6-11)18(17(19)22-16)10-12-7-13(20-2)9-14(8-12)21-3/h4-9H,10H2,1-3H3
InChIKeyCJJDBLVCFDTRQN-UHFFFAOYSA-N
XLogP2.97
TPSA53.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dimethoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The IUPAC name of 3-[(3,5-dimethoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one (CID 52948617) is 3-[(3,5-dimethoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one.
What is the SMILES notation for 3-[(3,5-dimethoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The canonical SMILES for 3-[(3,5-dimethoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one is COc1cc(Cn2c(=O)oc3ccc(C)cc32)cc(OC)c1.
What is the InChIKey of 3-[(3,5-dimethoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
The InChIKey is CJJDBLVCFDTRQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO4/c1-11-4-5-16-15(6-11)18(17(19)22-16)10-12-7-13(20-2)9-14(8-12)21-3/h4-9H,10H2,1-3H3.
What are the key properties of 3-[(3,5-dimethoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one?
3-[(3,5-dimethoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one has a molecular weight of 299.33 g/mol, XLogP of 2.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dimethoxyphenyl)methyl]-5-methyl-1,3-benzoxazol-2-one is sourced from PubChem (CID 52948617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).