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

C16H8ClNO3 — CID 134911848

IUPAC8-chloro-3-phenylchromeno[3,4-d][1,2]oxazol-4-one
SMILESO=c1oc2ccc(Cl)cc2c2onc(-c3ccccc3)c12
InChIInChI=1S/C16H8ClNO3/c17-10-6-7-12-11(8-10)15-13(16(19)20-12)14(18-21-15)9-4-2-1-3-5-9/h1-8H
InChIKeyYTXHQIGWXDNONS-UHFFFAOYSA-N
MW297.70 g/mol
LogP4.25
Rot. Bonds1

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

8-chloro-3-phenylchromeno[3,4-d][1,2]oxazol-4-one (PubChem CID 134911848) has the molecular formula C16H8ClNO3 and a molecular weight of 297.70 g/mol. Its IUPAC name is 8-chloro-3-phenylchromeno[3,4-d][1,2]oxazol-4-one.

Molecular Properties

Compound Name8-chloro-3-phenylchromeno[3,4-d][1,2]oxazol-4-one
PubChem CID134911848
Molecular FormulaC16H8ClNO3
Molecular Weight297.70 g/mol
Exact Mass297.02
IUPAC Name8-chloro-3-phenylchromeno[3,4-d][1,2]oxazol-4-one
SMILESO=c1oc2ccc(Cl)cc2c2onc(-c3ccccc3)c12
InChIInChI=1S/C16H8ClNO3/c17-10-6-7-12-11(8-10)15-13(16(19)20-12)14(18-21-15)9-4-2-1-3-5-9/h1-8H
InChIKeyYTXHQIGWXDNONS-UHFFFAOYSA-N
XLogP4.25
TPSA56.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.70
LogP ≤ 54.25
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
4-Ethoxyphenyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 3415046
2,4-Dichlorophenyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 3415047
3,5-Difluorophenyl 3-(2-chlorophenyl)-5-methyl-4-isoxazolecarboxylate
CID 772737
Phenyl 3-(2-chloro-6-fluorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 342555
4-Propoxyphenyl 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 3515497
(2-Fluorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 4388572
Phenyl 3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 2805210
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-Fluorophenyl) 3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carboxylate
CID 4388570

Frequently Asked Questions

What is the IUPAC name of 8-chloro-3-phenylchromeno[3,4-d][1,2]oxazol-4-one?
The IUPAC name of 8-chloro-3-phenylchromeno[3,4-d][1,2]oxazol-4-one (CID 134911848) is 8-chloro-3-phenylchromeno[3,4-d][1,2]oxazol-4-one.
What is the SMILES notation for 8-chloro-3-phenylchromeno[3,4-d][1,2]oxazol-4-one?
The canonical SMILES for 8-chloro-3-phenylchromeno[3,4-d][1,2]oxazol-4-one is O=c1oc2ccc(Cl)cc2c2onc(-c3ccccc3)c12.
What is the InChIKey of 8-chloro-3-phenylchromeno[3,4-d][1,2]oxazol-4-one?
The InChIKey is YTXHQIGWXDNONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8ClNO3/c17-10-6-7-12-11(8-10)15-13(16(19)20-12)14(18-21-15)9-4-2-1-3-5-9/h1-8H.
What are the key properties of 8-chloro-3-phenylchromeno[3,4-d][1,2]oxazol-4-one?
8-chloro-3-phenylchromeno[3,4-d][1,2]oxazol-4-one has a molecular weight of 297.70 g/mol, XLogP of 4.25, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-3-phenylchromeno[3,4-d][1,2]oxazol-4-one is sourced from PubChem (CID 134911848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).