3-[2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carbonyl]oxypropyl-triphenylphosphanium

C35H27Cl2NO3P+ — CID 156813921

IUPAC3-[2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carbonyl]oxypropyl-triphenylphosphanium
SMILESO=C(OCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIInChI=1S/C35H27Cl2NO3P/c36-27-21-26(22-28(37)24-27)34-38-32-18-17-25(23-33(32)41-34)35(39)40-19-10-20-42(29-11-4-1-5-12-29,30-13-6-2-7-14-30)31-15-8-3-9-16-31/h1-9,11-18,21-24H,10,19-20H2/q+1
InChIKeyKNSWDVBPZQMNFH-UHFFFAOYSA-N
MW611.49 g/mol
LogP8.34
Rot. Bonds9

About 3-[2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carbonyl]oxypropyl-triphenylphosphanium

3-[2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carbonyl]oxypropyl-triphenylphosphanium (PubChem CID 156813921) has the molecular formula C35H27Cl2NO3P+ and a molecular weight of 611.49 g/mol. Its IUPAC name is 3-[2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carbonyl]oxypropyl-triphenylphosphanium.

Molecular Properties

Compound Name3-[2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carbonyl]oxypropyl-triphenylphosphanium
PubChem CID156813921
Molecular FormulaC35H27Cl2NO3P+
Molecular Weight611.49 g/mol
Exact Mass610.11
IUPAC Name3-[2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carbonyl]oxypropyl-triphenylphosphanium
SMILESO=C(OCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIInChI=1S/C35H27Cl2NO3P/c36-27-21-26(22-28(37)24-27)34-38-32-18-17-25(23-33(32)41-34)35(39)40-19-10-20-42(29-11-4-1-5-12-29,30-13-6-2-7-14-30)31-15-8-3-9-16-31/h1-9,11-18,21-24H,10,19-20H2/q+1
InChIKeyKNSWDVBPZQMNFH-UHFFFAOYSA-N
XLogP8.34
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500611.49
LogP ≤ 58.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carbonyl]oxypropyl-triphenylphosphanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-aminopropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
CID 156813816
3-pyridin-1-ium-1-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813960
3-(dimethylamino)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813877
2-(2-hydroxyethoxy)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 172990334
3-pyridin-3-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813887
3-(1-methylpyrrolidin-3-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 169045840
3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813964
2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813790
2-(1-methylpyrrolidin-3-yl)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 169045836
2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
CID 156813802
2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxamide
CID 167448203
octan-4-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 166681589

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carbonyl]oxypropyl-triphenylphosphanium?
The IUPAC name of 3-[2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carbonyl]oxypropyl-triphenylphosphanium (CID 156813921) is 3-[2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carbonyl]oxypropyl-triphenylphosphanium.
What is the SMILES notation for 3-[2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carbonyl]oxypropyl-triphenylphosphanium?
The canonical SMILES for 3-[2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carbonyl]oxypropyl-triphenylphosphanium is O=C(OCCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1.
What is the InChIKey of 3-[2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carbonyl]oxypropyl-triphenylphosphanium?
The InChIKey is KNSWDVBPZQMNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27Cl2NO3P/c36-27-21-26(22-28(37)24-27)34-38-32-18-17-25(23-33(32)41-34)35(39)40-19-10-20-42(29-11-4-1-5-12-29,30-13-6-2-7-14-30)31-15-8-3-9-16-31/h1-9,11-18,21-24H,10,19-20H2/q+1.
What are the key properties of 3-[2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carbonyl]oxypropyl-triphenylphosphanium?
3-[2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carbonyl]oxypropyl-triphenylphosphanium has a molecular weight of 611.49 g/mol, XLogP of 8.34, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carbonyl]oxypropyl-triphenylphosphanium is sourced from PubChem (CID 156813921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).