3-[4-[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]cyclobut-2-en-1-one

C19H13Cl2NO2 — CID 101181698

IUPAC3-[4-[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]cyclobut-2-en-1-one
SMILESO=C1C=C(c2ccc(C3CC(c4c(Cl)cccc4Cl)=NO3)cc2)C1
InChIInChI=1S/C19H13Cl2NO2/c20-15-2-1-3-16(21)19(15)17-10-18(24-22-17)12-6-4-11(5-7-12)13-8-14(23)9-13/h1-8,18H,9-10H2
InChIKeyMDXFBVWCHZJNAL-UHFFFAOYSA-N
MW358.22 g/mol
LogP5.22
Rot. Bonds3

About 3-[4-[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]cyclobut-2-en-1-one

3-[4-[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]cyclobut-2-en-1-one (PubChem CID 101181698) has the molecular formula C19H13Cl2NO2 and a molecular weight of 358.22 g/mol. Its IUPAC name is 3-[4-[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]cyclobut-2-en-1-one.

Molecular Properties

Compound Name3-[4-[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]cyclobut-2-en-1-one
PubChem CID101181698
Molecular FormulaC19H13Cl2NO2
Molecular Weight358.22 g/mol
Exact Mass357.03
IUPAC Name3-[4-[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]cyclobut-2-en-1-one
SMILESO=C1C=C(c2ccc(C3CC(c4c(Cl)cccc4Cl)=NO3)cc2)C1
InChIInChI=1S/C19H13Cl2NO2/c20-15-2-1-3-16(21)19(15)17-10-18(24-22-17)12-6-4-11(5-7-12)13-8-14(23)9-13/h1-8,18H,9-10H2
InChIKeyMDXFBVWCHZJNAL-UHFFFAOYSA-N
XLogP5.22
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500358.22
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-[4-[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]cyclobut-2-en-1-one with MolForge

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Related Compounds

3-oxo-3-phenylpropanal O-(2,6-dichlorobenzyl)oxime
CID 9637746
7-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]heptan-3-one
CID 123993968
1-[2-Chloro-4-[4-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]phenyl]pentan-3-one
CID 161389253
1-[2-chloro-4-[5-(3,5-dichlorophenyl)-5-(trifluoromethyl)-4H-1,2-oxazol-3-yl]phenyl]pentan-3-one
CID 161663385
tert-butyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 135005635
ethyl (4R,5R)-3-(2,6-dichlorophenyl)-5-phenyl-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 135006889
ethyl (4R,5R)-3-(2,6-dichlorophenyl)-5-(4-methylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 135007342
3-[(2,6-Dichlorophenyl)methoxyimino]-1-phenylpropan-1-one
CID 3824913
Pbqljwwutfmqoo-dgclksjqsa-
CID 10802808
4-[5-(3,5-dichlorophenyl)-5-methyl-4H-1,2-oxazol-3-yl]benzaldehyde
CID 59407445
1-[4-[5-(3,5-Dichlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]-2-methylphenyl]ethanone
CID 123927766
2-Chloro-1-[5-(2-chlorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]ethanone
CID 173952308

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]cyclobut-2-en-1-one?
The IUPAC name of 3-[4-[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]cyclobut-2-en-1-one (CID 101181698) is 3-[4-[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]cyclobut-2-en-1-one.
What is the SMILES notation for 3-[4-[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]cyclobut-2-en-1-one?
The canonical SMILES for 3-[4-[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]cyclobut-2-en-1-one is O=C1C=C(c2ccc(C3CC(c4c(Cl)cccc4Cl)=NO3)cc2)C1.
What is the InChIKey of 3-[4-[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]cyclobut-2-en-1-one?
The InChIKey is MDXFBVWCHZJNAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13Cl2NO2/c20-15-2-1-3-16(21)19(15)17-10-18(24-22-17)12-6-4-11(5-7-12)13-8-14(23)9-13/h1-8,18H,9-10H2.
What are the key properties of 3-[4-[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]cyclobut-2-en-1-one?
3-[4-[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]cyclobut-2-en-1-one has a molecular weight of 358.22 g/mol, XLogP of 5.22, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(2,6-dichlorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]phenyl]cyclobut-2-en-1-one is sourced from PubChem (CID 101181698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).