3-(1,3-benzoxazol-2-yl)-8-methoxychromen-2-one

C17H11NO4 — CID 626179

IUPAC3-(1,3-benzoxazol-2-yl)-8-methoxychromen-2-one
SMILESCOc1cccc2cc(-c3nc4ccccc4o3)c(=O)oc12
InChIInChI=1S/C17H11NO4/c1-20-14-8-4-5-10-9-11(17(19)22-15(10)14)16-18-12-6-2-3-7-13(12)21-16/h2-9H,1H3
InChIKeyYLUBWOIEELDZPM-UHFFFAOYSA-N
MW293.28 g/mol
LogP3.61
Rot. Bonds2

About 3-(1,3-benzoxazol-2-yl)-8-methoxychromen-2-one

3-(1,3-benzoxazol-2-yl)-8-methoxychromen-2-one (PubChem CID 626179) has the molecular formula C17H11NO4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-8-methoxychromen-2-one.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-8-methoxychromen-2-one
PubChem CID626179
Molecular FormulaC17H11NO4
Molecular Weight293.28 g/mol
Exact Mass293.07
IUPAC Name3-(1,3-benzoxazol-2-yl)-8-methoxychromen-2-one
SMILESCOc1cccc2cc(-c3nc4ccccc4o3)c(=O)oc12
InChIInChI=1S/C17H11NO4/c1-20-14-8-4-5-10-9-11(17(19)22-15(10)14)16-18-12-6-2-3-7-13(12)21-16/h2-9H,1H3
InChIKeyYLUBWOIEELDZPM-UHFFFAOYSA-N
XLogP3.61
TPSA65.47 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

Analyze 3-(1,3-benzoxazol-2-yl)-8-methoxychromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-8-methoxychromen-2-one?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-8-methoxychromen-2-one (CID 626179) is 3-(1,3-benzoxazol-2-yl)-8-methoxychromen-2-one.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-8-methoxychromen-2-one?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-8-methoxychromen-2-one is COc1cccc2cc(-c3nc4ccccc4o3)c(=O)oc12.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-8-methoxychromen-2-one?
The InChIKey is YLUBWOIEELDZPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO4/c1-20-14-8-4-5-10-9-11(17(19)22-15(10)14)16-18-12-6-2-3-7-13(12)21-16/h2-9H,1H3.
What are the key properties of 3-(1,3-benzoxazol-2-yl)-8-methoxychromen-2-one?
3-(1,3-benzoxazol-2-yl)-8-methoxychromen-2-one has a molecular weight of 293.28 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-8-methoxychromen-2-one is sourced from PubChem (CID 626179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).