2-(2-chlorophenyl)-3,5,7-triphenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-4-ium

C31H23ClNO+ — CID 3638628

IUPAC2-(2-chlorophenyl)-3,5,7-triphenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-4-ium
SMILESClc1ccccc1C1Oc2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2C1c1ccccc1
InChIInChI=1S/C31H23ClNO/c32-27-19-11-10-18-26(27)31-30(24-16-8-3-9-17-24)33-28(23-14-6-2-7-15-23)20-25(21-29(33)34-31)22-12-4-1-5-13-22/h1-21,30-31H/q+1
InChIKeyDUGIQTHAPQUQSF-UHFFFAOYSA-N
MW460.98 g/mol
LogP7.68
Rot. Bonds4

About 2-(2-chlorophenyl)-3,5,7-triphenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-4-ium

2-(2-chlorophenyl)-3,5,7-triphenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-4-ium (PubChem CID 3638628) has the molecular formula C31H23ClNO+ and a molecular weight of 460.98 g/mol. Its IUPAC name is 2-(2-chlorophenyl)-3,5,7-triphenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-4-ium.

Molecular Properties

Compound Name2-(2-chlorophenyl)-3,5,7-triphenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-4-ium
PubChem CID3638628
Molecular FormulaC31H23ClNO+
Molecular Weight460.98 g/mol
Exact Mass460.15
IUPAC Name2-(2-chlorophenyl)-3,5,7-triphenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-4-ium
SMILESClc1ccccc1C1Oc2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2C1c1ccccc1
InChIInChI=1S/C31H23ClNO/c32-27-19-11-10-18-26(27)31-30(24-16-8-3-9-17-24)33-28(23-14-6-2-7-15-23)20-25(21-29(33)34-31)22-12-4-1-5-13-22/h1-21,30-31H/q+1
InChIKeyDUGIQTHAPQUQSF-UHFFFAOYSA-N
XLogP7.68
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.98
LogP ≤ 57.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-(2-chlorophenyl)-3,5,7-triphenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-4-ium with MolForge

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Related Compounds

4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one
CID 3752158
4-methyl-3,6,8-triphenyl-3,4-dihydropyrido[2,1-c][1,4]oxazin-5-ium-1-one tetrafluoroborate
CID 13400542
(4R,5R)-4-(2-chlorophenyl)-5-methyl-2-phenyl-1,3-dioxolane
CID 118140933
[(2S,4S,5S)-5-(2-chlorophenyl)-2-phenyl-1,3-dioxolan-4-yl]methanol
CID 140688315
3-(4-chlorophenyl)-6,8-diphenyl-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium
CID 13112899
2-chloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
CID 142748320
carbanide;1-methyl-2,4,6-triphenylpyridin-1-ium
CID 160651520
6,8-diphenyl-3-(4-phenylphenyl)-2H-pyrido[2,1-b][1,3,4]oxadiazin-5-ium
CID 13112903
2,5-dichloro-4-(2,4,6-triphenylpyridin-1-ium-1-yl)phenolate
CID 135121618
(2R,6S)-2,6-bis(2-chlorophenyl)-4-phenyloxane
CID 42603793
1,2,3-trichloro-5-(4-phenylphenyl)benzene
CID 71394428
2-(2-chlorophenyl)-4,5-diphenyl-2H-imidazole
CID 58599119

Frequently Asked Questions

What is the IUPAC name of 2-(2-chlorophenyl)-3,5,7-triphenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-4-ium?
The IUPAC name of 2-(2-chlorophenyl)-3,5,7-triphenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-4-ium (CID 3638628) is 2-(2-chlorophenyl)-3,5,7-triphenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-4-ium.
What is the SMILES notation for 2-(2-chlorophenyl)-3,5,7-triphenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-4-ium?
The canonical SMILES for 2-(2-chlorophenyl)-3,5,7-triphenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-4-ium is Clc1ccccc1C1Oc2cc(-c3ccccc3)cc(-c3ccccc3)[n+]2C1c1ccccc1.
What is the InChIKey of 2-(2-chlorophenyl)-3,5,7-triphenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-4-ium?
The InChIKey is DUGIQTHAPQUQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23ClNO/c32-27-19-11-10-18-26(27)31-30(24-16-8-3-9-17-24)33-28(23-14-6-2-7-15-23)20-25(21-29(33)34-31)22-12-4-1-5-13-22/h1-21,30-31H/q+1.
What are the key properties of 2-(2-chlorophenyl)-3,5,7-triphenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-4-ium?
2-(2-chlorophenyl)-3,5,7-triphenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-4-ium has a molecular weight of 460.98 g/mol, XLogP of 7.68, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chlorophenyl)-3,5,7-triphenyl-2,3-dihydro-[1,3]oxazolo[3,2-a]pyridin-4-ium is sourced from PubChem (CID 3638628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).