3-ethyl-8-phenylchromeno[3,4-d][1,2]oxazol-4-one

C18H13NO3 — CID 134911723

IUPAC3-ethyl-8-phenylchromeno[3,4-d][1,2]oxazol-4-one
SMILESCCc1noc2c1c(=O)oc1ccc(-c3ccccc3)cc12
InChIInChI=1S/C18H13NO3/c1-2-14-16-17(22-19-14)13-10-12(11-6-4-3-5-7-11)8-9-15(13)21-18(16)20/h3-10H,2H2,1H3
InChIKeyOWRQZYOXOPMHFY-UHFFFAOYSA-N
MW291.31 g/mol
LogP4.16
Rot. Bonds2

About 3-ethyl-8-phenylchromeno[3,4-d][1,2]oxazol-4-one

3-ethyl-8-phenylchromeno[3,4-d][1,2]oxazol-4-one (PubChem CID 134911723) has the molecular formula C18H13NO3 and a molecular weight of 291.31 g/mol. Its IUPAC name is 3-ethyl-8-phenylchromeno[3,4-d][1,2]oxazol-4-one.

Molecular Properties

Compound Name3-ethyl-8-phenylchromeno[3,4-d][1,2]oxazol-4-one
PubChem CID134911723
Molecular FormulaC18H13NO3
Molecular Weight291.31 g/mol
Exact Mass291.09
IUPAC Name3-ethyl-8-phenylchromeno[3,4-d][1,2]oxazol-4-one
SMILESCCc1noc2c1c(=O)oc1ccc(-c3ccccc3)cc12
InChIInChI=1S/C18H13NO3/c1-2-14-16-17(22-19-14)13-10-12(11-6-4-3-5-7-11)8-9-15(13)21-18(16)20/h3-10H,2H2,1H3
InChIKeyOWRQZYOXOPMHFY-UHFFFAOYSA-N
XLogP4.16
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(3-{4-[(3-Phenyl-7-propyl-1,2-benzisoxazol-6-yl)oxy]butoxy}phenyl)acetic acid
CID 11753952
{4-[4-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-phenyl}-acetic acid
CID 10004390
3-{4-[3-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-propoxy]-phenyl}-propionic acid
CID 17894227
2-(4-(3-(3-Phenyl-7-propylbenzo[d]isoxazol-6-yloxy)propoxy)phenyl)acetic acid
CID 18702001
3-{4-[4-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-phenyl}-propionic acid
CID 44383889
(E)-3-{4-[3-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-propoxy]-phenyl}-acrylic acid
CID 44384407
3-{3-[3-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-propoxy]-phenyl}-propionic acid
CID 44385399
3-{4-[2-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-ethoxy]-phenyl}-propionic acid
CID 44385405
Phenyl 5-methyl-3-phenylisoxazole-4-carboxylate
CID 729253
3-Methyl-3-{4-[4-(3-phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-phenyl}-butyric acid
CID 44383831
4-[4-(3-Phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-benzoic acid
CID 44384224
2-Methyl-2-{4-[4-(3-phenyl-7-propyl-benzo[d]isoxazol-6-yloxy)-butoxy]-phenyl}-propionic acid
CID 44384226

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-8-phenylchromeno[3,4-d][1,2]oxazol-4-one?
The IUPAC name of 3-ethyl-8-phenylchromeno[3,4-d][1,2]oxazol-4-one (CID 134911723) is 3-ethyl-8-phenylchromeno[3,4-d][1,2]oxazol-4-one.
What is the SMILES notation for 3-ethyl-8-phenylchromeno[3,4-d][1,2]oxazol-4-one?
The canonical SMILES for 3-ethyl-8-phenylchromeno[3,4-d][1,2]oxazol-4-one is CCc1noc2c1c(=O)oc1ccc(-c3ccccc3)cc12.
What is the InChIKey of 3-ethyl-8-phenylchromeno[3,4-d][1,2]oxazol-4-one?
The InChIKey is OWRQZYOXOPMHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3/c1-2-14-16-17(22-19-14)13-10-12(11-6-4-3-5-7-11)8-9-15(13)21-18(16)20/h3-10H,2H2,1H3.
What are the key properties of 3-ethyl-8-phenylchromeno[3,4-d][1,2]oxazol-4-one?
3-ethyl-8-phenylchromeno[3,4-d][1,2]oxazol-4-one has a molecular weight of 291.31 g/mol, XLogP of 4.16, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-8-phenylchromeno[3,4-d][1,2]oxazol-4-one is sourced from PubChem (CID 134911723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).