[(4R,5R)-5-(4-chlorobenzoyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-(4-methylphenyl)methanone

C24H18ClNO3 — CID 10501374

IUPAC[(4R,5R)-5-(4-chlorobenzoyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H18ClNO3/c1-15-7-9-17(10-8-15)22(27)20-21(16-5-3-2-4-6-16)26-29-24(20)23(28)18-11-13-19(25)14-12-18/h2-14,20,24H,1H3/t20-,24+/m0/s1
InChIKeyVMWWBAVGOUNDBH-GBXCKJPGSA-N
MW403.87 g/mol
LogP5.13
Rot. Bonds5

About [(4R,5R)-5-(4-chlorobenzoyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-(4-methylphenyl)methanone

[(4R,5R)-5-(4-chlorobenzoyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-(4-methylphenyl)methanone (PubChem CID 10501374) has the molecular formula C24H18ClNO3 and a molecular weight of 403.87 g/mol. Its IUPAC name is [(4R,5R)-5-(4-chlorobenzoyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(4R,5R)-5-(4-chlorobenzoyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-(4-methylphenyl)methanone
PubChem CID10501374
Molecular FormulaC24H18ClNO3
Molecular Weight403.87 g/mol
Exact Mass403.10
IUPAC Name[(4R,5R)-5-(4-chlorobenzoyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C24H18ClNO3/c1-15-7-9-17(10-8-15)22(27)20-21(16-5-3-2-4-6-16)26-29-24(20)23(28)18-11-13-19(25)14-12-18/h2-14,20,24H,1H3/t20-,24+/m0/s1
InChIKeyVMWWBAVGOUNDBH-GBXCKJPGSA-N
XLogP5.13
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.87
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(4R,5R)-5-(4-chlorobenzoyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-(4-methylphenyl)methanone with MolForge

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Related Compounds

3-(p-Chlorophenyl)-4-phenyl-4,5-dihydroisoxazole-5-spiro-2'-1',2',3',4'-tetrahydronaphthalen-1'-one
CID 139058270
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
Methanone, (4,5-dihydro-3,4-diphenyl-5-isoxazolyl)phenyl-
CID 571158
Acetophenone, 2-[5-(p-chlorophenyl)-3-phenyl-2-isoxazolin-5-yl]-
CID 620582
[3-(4-Tert-butylphenyl)-4-phenyl-4,5-dihydro-1,2-oxazol-5-yl]-phenylmethanone
CID 45123126
1-[4-[2-(4-tert-butylphenyl)-2-[(5R)-5-[4-(4-chlorophenyl)phenyl]-4,5-dihydro-1,2-oxazol-3-yl]ethyl]phenyl]-2-methylbutan-1-one
CID 117633865
(3-Chlorophenyl)-(3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)methanone
CID 141519811
[3-(3-Chlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]-phenylmethanone
CID 141519817
(5-Benzyl-4,5-dihydro-1,2-oxazol-3-yl)-(4-chlorophenyl)methanone
CID 141731950
1-[3-(4-Chlorophenyl)-5-(2,2-dimethylpropanoyl)-4,5-dihydro-1,2-oxazol-4-yl]-2,2-dimethylpropan-1-one
CID 10360477
[(4R,5R)-3-(4-chlorophenyl)-5-(4-methylbenzoyl)-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone
CID 10573254

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-(4-chlorobenzoyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(4R,5R)-5-(4-chlorobenzoyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-(4-methylphenyl)methanone (CID 10501374) is [(4R,5R)-5-(4-chlorobenzoyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(4R,5R)-5-(4-chlorobenzoyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(4R,5R)-5-(4-chlorobenzoyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)[C@@H]2C(c3ccccc3)=NO[C@H]2C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [(4R,5R)-5-(4-chlorobenzoyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-(4-methylphenyl)methanone?
The InChIKey is VMWWBAVGOUNDBH-GBXCKJPGSA-N. The full InChI is InChI=1S/C24H18ClNO3/c1-15-7-9-17(10-8-15)22(27)20-21(16-5-3-2-4-6-16)26-29-24(20)23(28)18-11-13-19(25)14-12-18/h2-14,20,24H,1H3/t20-,24+/m0/s1.
What are the key properties of [(4R,5R)-5-(4-chlorobenzoyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-(4-methylphenyl)methanone?
[(4R,5R)-5-(4-chlorobenzoyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-(4-methylphenyl)methanone has a molecular weight of 403.87 g/mol, XLogP of 5.13, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-(4-chlorobenzoyl)-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl]-(4-methylphenyl)methanone is sourced from PubChem (CID 10501374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).