8-chloro-3-ethyl-7-phenylchromeno[3,4-d][1,2]oxazol-4-one

C18H12ClNO3 — CID 134912001

IUPAC8-chloro-3-ethyl-7-phenylchromeno[3,4-d][1,2]oxazol-4-one
SMILESCCc1noc2c1c(=O)oc1cc(-c3ccccc3)c(Cl)cc12
InChIInChI=1S/C18H12ClNO3/c1-2-14-16-17(23-20-14)12-8-13(19)11(9-15(12)22-18(16)21)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyBWSBKQNTUDIEJQ-UHFFFAOYSA-N
MW325.75 g/mol
LogP4.82
Rot. Bonds2

About 8-chloro-3-ethyl-7-phenylchromeno[3,4-d][1,2]oxazol-4-one

8-chloro-3-ethyl-7-phenylchromeno[3,4-d][1,2]oxazol-4-one (PubChem CID 134912001) has the molecular formula C18H12ClNO3 and a molecular weight of 325.75 g/mol. Its IUPAC name is 8-chloro-3-ethyl-7-phenylchromeno[3,4-d][1,2]oxazol-4-one.

Molecular Properties

Compound Name8-chloro-3-ethyl-7-phenylchromeno[3,4-d][1,2]oxazol-4-one
PubChem CID134912001
Molecular FormulaC18H12ClNO3
Molecular Weight325.75 g/mol
Exact Mass325.05
IUPAC Name8-chloro-3-ethyl-7-phenylchromeno[3,4-d][1,2]oxazol-4-one
SMILESCCc1noc2c1c(=O)oc1cc(-c3ccccc3)c(Cl)cc12
InChIInChI=1S/C18H12ClNO3/c1-2-14-16-17(23-20-14)12-8-13(19)11(9-15(12)22-18(16)21)10-6-4-3-5-7-10/h3-9H,2H2,1H3
InChIKeyBWSBKQNTUDIEJQ-UHFFFAOYSA-N
XLogP4.82
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 54.82
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

(4-Butanoylphenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 5051524
4-Acetylphenyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 1016480
3-phenyl-4H-chromeno[3,4-d]isoxazol-4-one
CID 12377425
(2-Acetyl-4-fluorophenyl) 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2798739
[3-(Trifluoromethyl)phenyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 139632570
[2-Methyl-4-(4-methylphenyl)phenyl] 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 1618415
3-Methylchromeno[3,4-d][1,2]oxazol-4-one
CID 12377423
3-Ethylchromeno[3,4-d][1,2]oxazol-4-one
CID 12377424
8-chloro-3-methyl-4H-chromeno[3,4-d]isoxazol-4-one
CID 13332478
3,7-Dimethylchromeno[3,4-d][1,2]oxazol-4-one
CID 13332479
6-Chloro-2-(5-methyl-3-phenyl-1,2-oxazol-4-yl)chromen-4-one
CID 72697738
8-Chloro-3,7-dimethylchromeno[3,4-d][1,2]oxazol-4-one
CID 134911704

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-ethyl-7-phenylchromeno[3,4-d][1,2]oxazol-4-one?
The IUPAC name of 8-chloro-3-ethyl-7-phenylchromeno[3,4-d][1,2]oxazol-4-one (CID 134912001) is 8-chloro-3-ethyl-7-phenylchromeno[3,4-d][1,2]oxazol-4-one.
What is the SMILES notation for 8-chloro-3-ethyl-7-phenylchromeno[3,4-d][1,2]oxazol-4-one?
The canonical SMILES for 8-chloro-3-ethyl-7-phenylchromeno[3,4-d][1,2]oxazol-4-one is CCc1noc2c1c(=O)oc1cc(-c3ccccc3)c(Cl)cc12.
What is the InChIKey of 8-chloro-3-ethyl-7-phenylchromeno[3,4-d][1,2]oxazol-4-one?
The InChIKey is BWSBKQNTUDIEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClNO3/c1-2-14-16-17(23-20-14)12-8-13(19)11(9-15(12)22-18(16)21)10-6-4-3-5-7-10/h3-9H,2H2,1H3.
What are the key properties of 8-chloro-3-ethyl-7-phenylchromeno[3,4-d][1,2]oxazol-4-one?
8-chloro-3-ethyl-7-phenylchromeno[3,4-d][1,2]oxazol-4-one has a molecular weight of 325.75 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-ethyl-7-phenylchromeno[3,4-d][1,2]oxazol-4-one is sourced from PubChem (CID 134912001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).