4-(4-chlorophenyl)-2,6-diphenyl-4H-1,3-oxazin-3-ium

C22H17ClNO+ — CID 3545915

IUPAC4-(4-chlorophenyl)-2,6-diphenyl-4H-1,3-oxazin-3-ium
SMILESClc1ccc(C2C=C(c3ccccc3)OC(c3ccccc3)=[NH+]2)cc1
InChIInChI=1S/C22H16ClNO/c23-19-13-11-16(12-14-19)20-15-21(17-7-3-1-4-8-17)25-22(24-20)18-9-5-2-6-10-18/h1-15,20H/p+1
InChIKeyMJJWQDVKRMPXSW-UHFFFAOYSA-O
MW346.84 g/mol
LogP3.98
Rot. Bonds3

About 4-(4-chlorophenyl)-2,6-diphenyl-4H-1,3-oxazin-3-ium

4-(4-chlorophenyl)-2,6-diphenyl-4H-1,3-oxazin-3-ium (PubChem CID 3545915) has the molecular formula C22H17ClNO+ and a molecular weight of 346.84 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-2,6-diphenyl-4H-1,3-oxazin-3-ium.

Molecular Properties

Compound Name4-(4-chlorophenyl)-2,6-diphenyl-4H-1,3-oxazin-3-ium
PubChem CID3545915
Molecular FormulaC22H17ClNO+
Molecular Weight346.84 g/mol
Exact Mass346.10
IUPAC Name4-(4-chlorophenyl)-2,6-diphenyl-4H-1,3-oxazin-3-ium
SMILESClc1ccc(C2C=C(c3ccccc3)OC(c3ccccc3)=[NH+]2)cc1
InChIInChI=1S/C22H16ClNO/c23-19-13-11-16(12-14-19)20-15-21(17-7-3-1-4-8-17)25-22(24-20)18-9-5-2-6-10-18/h1-15,20H/p+1
InChIKeyMJJWQDVKRMPXSW-UHFFFAOYSA-O
XLogP3.98
TPSA23.20 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.84
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(4R)-4-(4-chlorophenyl)-2-phenyl-4H-chromene
CID 71763257
1-chloro-4-(2-phenylcyclopropyl)benzene
CID 5162571
2-amino-4,6-diphenyl-4H-pyran-3-carbonitrile
CID 14066090
4-methylsulfanyl-2,6-diphenyl-4H-pyran
CID 156601254
(2R,6S)-2-(4-chlorophenyl)-4-methylidene-6-phenyloxane
CID 24774784
benzene;chlorobenzene
CID 159657667
5-[2-(4-chlorophenyl)cyclopropyl]-3-phenyl-1,2,4-oxadiazole
CID 19324469
N-[(4-chlorophenyl)methyl]-3-phenyl-[1,2]oxazolo[4,5-d]pyrimidin-7-amine
CID 53032717
ethyl (3R,4S)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-phenyl-4H-pyran-4-carboxylate
CID 102390558
3-[(4-chlorophenyl)methyl]-5-(4-phenylphenyl)-1,2,4-oxadiazole
CID 2259107
(2S,3R)-2,3-bis(4-chlorophenyl)-1,4-dioxane
CID 71365494
benzenethiolate;(4-chlorophenyl)-dihydridobismuth(2+)
CID 6098031

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-2,6-diphenyl-4H-1,3-oxazin-3-ium?
The IUPAC name of 4-(4-chlorophenyl)-2,6-diphenyl-4H-1,3-oxazin-3-ium (CID 3545915) is 4-(4-chlorophenyl)-2,6-diphenyl-4H-1,3-oxazin-3-ium.
What is the SMILES notation for 4-(4-chlorophenyl)-2,6-diphenyl-4H-1,3-oxazin-3-ium?
The canonical SMILES for 4-(4-chlorophenyl)-2,6-diphenyl-4H-1,3-oxazin-3-ium is Clc1ccc(C2C=C(c3ccccc3)OC(c3ccccc3)=[NH+]2)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-2,6-diphenyl-4H-1,3-oxazin-3-ium?
The InChIKey is MJJWQDVKRMPXSW-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H16ClNO/c23-19-13-11-16(12-14-19)20-15-21(17-7-3-1-4-8-17)25-22(24-20)18-9-5-2-6-10-18/h1-15,20H/p+1.
What are the key properties of 4-(4-chlorophenyl)-2,6-diphenyl-4H-1,3-oxazin-3-ium?
4-(4-chlorophenyl)-2,6-diphenyl-4H-1,3-oxazin-3-ium has a molecular weight of 346.84 g/mol, XLogP of 3.98, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-2,6-diphenyl-4H-1,3-oxazin-3-ium is sourced from PubChem (CID 3545915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).