[5-benzoyl-3-(4-chlorophenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone

C23H16ClNO3 — CID 10992770

IUPAC[5-benzoyl-3-(4-chlorophenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1(C(=O)c2ccccc2)CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C23H16ClNO3/c24-19-13-11-16(12-14-19)20-15-23(28-25-20,21(26)17-7-3-1-4-8-17)22(27)18-9-5-2-6-10-18/h1-14H,15H2
InChIKeyCQIOUMSMKQAUFK-UHFFFAOYSA-N
MW389.84 g/mol
LogP4.97
Rot. Bonds5

About [5-benzoyl-3-(4-chlorophenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone

[5-benzoyl-3-(4-chlorophenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone (PubChem CID 10992770) has the molecular formula C23H16ClNO3 and a molecular weight of 389.84 g/mol. Its IUPAC name is [5-benzoyl-3-(4-chlorophenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-benzoyl-3-(4-chlorophenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone
PubChem CID10992770
Molecular FormulaC23H16ClNO3
Molecular Weight389.84 g/mol
Exact Mass389.08
IUPAC Name[5-benzoyl-3-(4-chlorophenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone
SMILESO=C(c1ccccc1)C1(C(=O)c2ccccc2)CC(c2ccc(Cl)cc2)=NO1
InChIInChI=1S/C23H16ClNO3/c24-19-13-11-16(12-14-19)20-15-23(28-25-20,21(26)17-7-3-1-4-8-17)22(27)18-9-5-2-6-10-18/h1-14H,15H2
InChIKeyCQIOUMSMKQAUFK-UHFFFAOYSA-N
XLogP4.97
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.84
LogP ≤ 54.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[(2E)-2-benzylidenecyclohexylidene]amino] 4-chlorobenzoate
CID 6367748
1-[3-(4-chloro-2-fluorophenyl)-5-(5-methyl-5-propan-2-yl-4H-1,2-oxazol-3-yl)phenyl]-3-methylbutan-1-one
CID 58095984
[Bis(4-chlorophenyl)methylideneamino] 4-chlorobenzoate
CID 239784
(2Z)-2-[(Z)-[(E)-4-(4-chlorophenyl)but-3-en-2-ylidene]hydrazinylidene]-1,2-diphenylethanone
CID 135052788
(4-Chloro-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-phenylmethanone
CID 135052831
3-(p-Chlorophenyl)-4-phenyl-4,5-dihydroisoxazole-5-spiro-2'-1',2',3',4'-tetrahydronaphthalen-1'-one
CID 139058270
(R)-5-[(R)-3-(4-Chlorophenyl)-5-methyl-4,5-dihydroisoxazol-5-yl]-2-methylcyclohex-2-enone
CID 168326682
4-(4-chlorophenyl)-3-(4-fluorophenyl)-3'-methylspiro[4H-1,2-oxazole-5,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one
CID 16104370
4-(4-chlorophenyl)-3-(4-fluorophenyl)-2',3'-dimethylspiro[4H-1,2-oxazole-5,6'-8,9-dihydro-7H-benzo[7]annulene]-5'-one
CID 16104374
3'-(4-Chloro-phenyl)4'-phenyl-4'H-spiro[isothiochromene-3,5'-isoxazol]-4(1H)-one
CID 405640
2-Benzylidenecyclohexanone O-(4-chlorobenzoyl)oxime
CID 9571245
Methanone, (4,5-dihydro-3,4-diphenyl-5-isoxazolyl)phenyl-
CID 571158

Frequently Asked Questions

What is the IUPAC name of [5-benzoyl-3-(4-chlorophenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone?
The IUPAC name of [5-benzoyl-3-(4-chlorophenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone (CID 10992770) is [5-benzoyl-3-(4-chlorophenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone.
What is the SMILES notation for [5-benzoyl-3-(4-chlorophenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone?
The canonical SMILES for [5-benzoyl-3-(4-chlorophenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone is O=C(c1ccccc1)C1(C(=O)c2ccccc2)CC(c2ccc(Cl)cc2)=NO1.
What is the InChIKey of [5-benzoyl-3-(4-chlorophenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone?
The InChIKey is CQIOUMSMKQAUFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClNO3/c24-19-13-11-16(12-14-19)20-15-23(28-25-20,21(26)17-7-3-1-4-8-17)22(27)18-9-5-2-6-10-18/h1-14H,15H2.
What are the key properties of [5-benzoyl-3-(4-chlorophenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone?
[5-benzoyl-3-(4-chlorophenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone has a molecular weight of 389.84 g/mol, XLogP of 4.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-benzoyl-3-(4-chlorophenyl)-4H-1,2-oxazol-5-yl]-phenylmethanone is sourced from PubChem (CID 10992770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).