2-(2-hydroxyethoxy)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

C18H15Cl2NO5 — CID 172990334

IUPAC2-(2-hydroxyethoxy)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESO=C(OCCOCCO)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIInChI=1S/C18H15Cl2NO5/c19-13-7-12(8-14(20)10-13)17-21-15-2-1-11(9-16(15)26-17)18(23)25-6-5-24-4-3-22/h1-2,7-10,22H,3-6H2
InChIKeyXHWRERBZAPSRHP-UHFFFAOYSA-N
MW396.23 g/mol
LogP3.97
Rot. Bonds7

About 2-(2-hydroxyethoxy)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

2-(2-hydroxyethoxy)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (PubChem CID 172990334) has the molecular formula C18H15Cl2NO5 and a molecular weight of 396.23 g/mol. Its IUPAC name is 2-(2-hydroxyethoxy)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Name2-(2-hydroxyethoxy)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
PubChem CID172990334
Molecular FormulaC18H15Cl2NO5
Molecular Weight396.23 g/mol
Exact Mass395.03
IUPAC Name2-(2-hydroxyethoxy)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESO=C(OCCOCCO)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIInChI=1S/C18H15Cl2NO5/c19-13-7-12(8-14(20)10-13)17-21-15-2-1-11(9-16(15)26-17)18(23)25-6-5-24-4-3-22/h1-2,7-10,22H,3-6H2
InChIKeyXHWRERBZAPSRHP-UHFFFAOYSA-N
XLogP3.97
TPSA81.79 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.23
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-aminopropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
CID 156813816
2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813790
3-(dimethylamino)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813877
2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
CID 156813802
3-[2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carbonyl]oxypropyl-triphenylphosphanium
CID 156813921
3-pyridin-1-ium-1-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813960
3-pyridin-3-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813887
2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxamide
CID 167448203
3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813964
2-(1-methylpyrrolidin-3-yl)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 169045836
3-(1-methylpyrrolidin-3-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 169045840
octan-4-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 166681589

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethoxy)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The IUPAC name of 2-(2-hydroxyethoxy)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (CID 172990334) is 2-(2-hydroxyethoxy)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for 2-(2-hydroxyethoxy)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for 2-(2-hydroxyethoxy)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is O=C(OCCOCCO)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1.
What is the InChIKey of 2-(2-hydroxyethoxy)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The InChIKey is XHWRERBZAPSRHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15Cl2NO5/c19-13-7-12(8-14(20)10-13)17-21-15-2-1-11(9-16(15)26-17)18(23)25-6-5-24-4-3-22/h1-2,7-10,22H,3-6H2.
What are the key properties of 2-(2-hydroxyethoxy)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
2-(2-hydroxyethoxy)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate has a molecular weight of 396.23 g/mol, XLogP of 3.97, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethoxy)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 172990334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).