4-[4-[4-chloro-1,1-bis(4-fluorophenyl)but-1-en-2-yl]phenyl]-3,5-dimethyl-1,2-oxazole

C27H22ClF2NO — CID 16743588

IUPAC4-[4-[4-chloro-1,1-bis(4-fluorophenyl)but-1-en-2-yl]phenyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc(C(CCCl)=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H22ClF2NO/c1-17-26(18(2)32-31-17)20-5-3-19(4-6-20)25(15-16-28)27(21-7-11-23(29)12-8-21)22-9-13-24(30)14-10-22/h3-14H,15-16H2,1-2H3
InChIKeyATQFVQKDJVZORJ-UHFFFAOYSA-N
MW449.93 g/mol
LogP7.82
Rot. Bonds6

About 4-[4-[4-chloro-1,1-bis(4-fluorophenyl)but-1-en-2-yl]phenyl]-3,5-dimethyl-1,2-oxazole

4-[4-[4-chloro-1,1-bis(4-fluorophenyl)but-1-en-2-yl]phenyl]-3,5-dimethyl-1,2-oxazole (PubChem CID 16743588) has the molecular formula C27H22ClF2NO and a molecular weight of 449.93 g/mol. Its IUPAC name is 4-[4-[4-chloro-1,1-bis(4-fluorophenyl)but-1-en-2-yl]phenyl]-3,5-dimethyl-1,2-oxazole.

Molecular Properties

Compound Name4-[4-[4-chloro-1,1-bis(4-fluorophenyl)but-1-en-2-yl]phenyl]-3,5-dimethyl-1,2-oxazole
PubChem CID16743588
Molecular FormulaC27H22ClF2NO
Molecular Weight449.93 g/mol
Exact Mass449.14
IUPAC Name4-[4-[4-chloro-1,1-bis(4-fluorophenyl)but-1-en-2-yl]phenyl]-3,5-dimethyl-1,2-oxazole
SMILESCc1noc(C)c1-c1ccc(C(CCCl)=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C27H22ClF2NO/c1-17-26(18(2)32-31-17)20-5-3-19(4-6-20)25(15-16-28)27(21-7-11-23(29)12-8-21)22-9-13-24(30)14-10-22/h3-14H,15-16H2,1-2H3
InChIKeyATQFVQKDJVZORJ-UHFFFAOYSA-N
XLogP7.82
TPSA26.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.93
LogP ≤ 57.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3,5-dimethyl-1,2-oxazol-4-yl)phenol
CID 11651288
3,5-dimethyl-4-(4-methylphenyl)-1,2-oxazole;ethane
CID 142046789
4-(3,4-difluorophenyl)-3,5-dimethyl-1,2-oxazole
CID 90732795
N-[4-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]-2,3-dihydropyrano[3,2-b]pyridin-4-yl]-4-fluorobenzamide
CID 90040389
[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]methanamine;hydrochloride
CID 155943661
3,5-dimethyl-4-(4-propan-2-ylphenyl)-1,2-oxazole
CID 58670338
[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-fluorophenyl]boronic acid
CID 140959618
5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorobenzoyl)pyridin-2-one;5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyridin-2-one;4-fluorobenzoyl chloride
CID 159599015
4-(3,5-dimethyl-1,2-oxazol-4-yl)benzaldehyde
CID 51063711
4-(3,5-dimethyl-1,2-oxazol-4-yl)benzene-1,2-diol
CID 138961435
4-[2-[4-(3,5-dimethyl-1,2-oxazol-4-yl)phenyl]phenyl]-3,5-dimethyl-1,2-oxazole
CID 91804006
1-benzyl-5-(3,5-dimethyl-1,2-oxazol-4-yl)-3-(4-fluorophenyl)pyridin-2-one
CID 90234589

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-chloro-1,1-bis(4-fluorophenyl)but-1-en-2-yl]phenyl]-3,5-dimethyl-1,2-oxazole?
The IUPAC name of 4-[4-[4-chloro-1,1-bis(4-fluorophenyl)but-1-en-2-yl]phenyl]-3,5-dimethyl-1,2-oxazole (CID 16743588) is 4-[4-[4-chloro-1,1-bis(4-fluorophenyl)but-1-en-2-yl]phenyl]-3,5-dimethyl-1,2-oxazole.
What is the SMILES notation for 4-[4-[4-chloro-1,1-bis(4-fluorophenyl)but-1-en-2-yl]phenyl]-3,5-dimethyl-1,2-oxazole?
The canonical SMILES for 4-[4-[4-chloro-1,1-bis(4-fluorophenyl)but-1-en-2-yl]phenyl]-3,5-dimethyl-1,2-oxazole is Cc1noc(C)c1-c1ccc(C(CCCl)=C(c2ccc(F)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[4-[4-chloro-1,1-bis(4-fluorophenyl)but-1-en-2-yl]phenyl]-3,5-dimethyl-1,2-oxazole?
The InChIKey is ATQFVQKDJVZORJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClF2NO/c1-17-26(18(2)32-31-17)20-5-3-19(4-6-20)25(15-16-28)27(21-7-11-23(29)12-8-21)22-9-13-24(30)14-10-22/h3-14H,15-16H2,1-2H3.
What are the key properties of 4-[4-[4-chloro-1,1-bis(4-fluorophenyl)but-1-en-2-yl]phenyl]-3,5-dimethyl-1,2-oxazole?
4-[4-[4-chloro-1,1-bis(4-fluorophenyl)but-1-en-2-yl]phenyl]-3,5-dimethyl-1,2-oxazole has a molecular weight of 449.93 g/mol, XLogP of 7.82, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-chloro-1,1-bis(4-fluorophenyl)but-1-en-2-yl]phenyl]-3,5-dimethyl-1,2-oxazole is sourced from PubChem (CID 16743588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).