4-(4-chlorophenyl)-3,5-bis(4-methoxyphenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium

C23H20ClNO4 — CID 134695221

IUPAC4-(4-chlorophenyl)-3,5-bis(4-methoxyphenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium
SMILESCOc1ccc(C2=[N+]([O-])OC(c3ccc(OC)cc3)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClNO4/c1-27-19-11-5-16(6-12-19)22-21(15-3-9-18(24)10-4-15)23(29-25(22)26)17-7-13-20(28-2)14-8-17/h3-14,21,23H,1-2H3
InChIKeyQNKSIUHPSKWPIX-UHFFFAOYSA-N
MW409.87 g/mol
LogP5.13
Rot. Bonds5

About 4-(4-chlorophenyl)-3,5-bis(4-methoxyphenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium

4-(4-chlorophenyl)-3,5-bis(4-methoxyphenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium (PubChem CID 134695221) has the molecular formula C23H20ClNO4 and a molecular weight of 409.87 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3,5-bis(4-methoxyphenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3,5-bis(4-methoxyphenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium
PubChem CID134695221
Molecular FormulaC23H20ClNO4
Molecular Weight409.87 g/mol
Exact Mass409.11
IUPAC Name4-(4-chlorophenyl)-3,5-bis(4-methoxyphenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium
SMILESCOc1ccc(C2=[N+]([O-])OC(c3ccc(OC)cc3)C2c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H20ClNO4/c1-27-19-11-5-16(6-12-19)22-21(15-3-9-18(24)10-4-15)23(29-25(22)26)17-7-13-20(28-2)14-8-17/h3-14,21,23H,1-2H3
InChIKeyQNKSIUHPSKWPIX-UHFFFAOYSA-N
XLogP5.13
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.87
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2S,3S)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)oxirane
CID 101333877
1-chloro-4-(4-methoxyphenyl)benzene
CID 612791
1-chloro-4-methylbenzene;ethane;1-methoxy-4-methylbenzene
CID 145316184
anisole;1,4-dichlorobenzene
CID 175517246
7-chloro-2-(4-hydroxyphenyl)-3-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
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2-(4-chlorophenyl)-6-methoxynaphthalene
CID 45156517
2-(4-chlorophenyl)-4-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 4169624
(2R,5S,6R)-4-(4-chlorophenyl)-2-(4-methoxyphenyl)-6-phenyl-1,3-diazabicyclo[3.1.0]hex-3-ene
CID 92838338
3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 46502755
(3S)-3,5-bis(4-chlorophenyl)-2-(4-methoxyphenyl)-3,4-dihydropyrazole
CID 7277243
2,5-bis(4-methoxyphenyl)-3,4-dimethyloxolane
CID 14681590
N-(4-chlorophenyl)-N-(4-methoxyphenyl)-4-phenylaniline
CID 20734414

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3,5-bis(4-methoxyphenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium?
The IUPAC name of 4-(4-chlorophenyl)-3,5-bis(4-methoxyphenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium (CID 134695221) is 4-(4-chlorophenyl)-3,5-bis(4-methoxyphenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium.
What is the SMILES notation for 4-(4-chlorophenyl)-3,5-bis(4-methoxyphenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium?
The canonical SMILES for 4-(4-chlorophenyl)-3,5-bis(4-methoxyphenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium is COc1ccc(C2=[N+]([O-])OC(c3ccc(OC)cc3)C2c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3,5-bis(4-methoxyphenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium?
The InChIKey is QNKSIUHPSKWPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO4/c1-27-19-11-5-16(6-12-19)22-21(15-3-9-18(24)10-4-15)23(29-25(22)26)17-7-13-20(28-2)14-8-17/h3-14,21,23H,1-2H3.
What are the key properties of 4-(4-chlorophenyl)-3,5-bis(4-methoxyphenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium?
4-(4-chlorophenyl)-3,5-bis(4-methoxyphenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium has a molecular weight of 409.87 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 4-(4-chlorophenyl)-3,5-bis(4-methoxyphenyl)-2-oxido-4,5-dihydro-1,2-oxazol-2-ium is sourced from PubChem (CID 134695221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).