1,3-benzoxazol-5-yl-(3,4,5-trimethoxyphenyl)methanone

C17H15NO5 — CID 71605019

IUPAC1,3-benzoxazol-5-yl-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccc3ocnc3c2)cc(OC)c1OC
InChIInChI=1S/C17H15NO5/c1-20-14-7-11(8-15(21-2)17(14)22-3)16(19)10-4-5-13-12(6-10)18-9-23-13/h4-9H,1-3H3
InChIKeyODJAINULZVXIDU-UHFFFAOYSA-N
MW313.31 g/mol
LogP3.08
Rot. Bonds5

About 1,3-benzoxazol-5-yl-(3,4,5-trimethoxyphenyl)methanone

1,3-benzoxazol-5-yl-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 71605019) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 1,3-benzoxazol-5-yl-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name1,3-benzoxazol-5-yl-(3,4,5-trimethoxyphenyl)methanone
PubChem CID71605019
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name1,3-benzoxazol-5-yl-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2ccc3ocnc3c2)cc(OC)c1OC
InChIInChI=1S/C17H15NO5/c1-20-14-7-11(8-15(21-2)17(14)22-3)16(19)10-4-5-13-12(6-10)18-9-23-13/h4-9H,1-3H3
InChIKeyODJAINULZVXIDU-UHFFFAOYSA-N
XLogP3.08
TPSA70.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-5-yl-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of 1,3-benzoxazol-5-yl-(3,4,5-trimethoxyphenyl)methanone (CID 71605019) is 1,3-benzoxazol-5-yl-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for 1,3-benzoxazol-5-yl-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for 1,3-benzoxazol-5-yl-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2ccc3ocnc3c2)cc(OC)c1OC.
What is the InChIKey of 1,3-benzoxazol-5-yl-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is ODJAINULZVXIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-20-14-7-11(8-15(21-2)17(14)22-3)16(19)10-4-5-13-12(6-10)18-9-23-13/h4-9H,1-3H3.
What are the key properties of 1,3-benzoxazol-5-yl-(3,4,5-trimethoxyphenyl)methanone?
1,3-benzoxazol-5-yl-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 313.31 g/mol, XLogP of 3.08, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-5-yl-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 71605019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).