3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

C21H19Cl2NO4 — CID 156813964

IUPAC3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESO=C(OCCCC1CCCO1)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIInChI=1S/C21H19Cl2NO4/c22-15-9-14(10-16(23)12-15)20-24-18-6-5-13(11-19(18)28-20)21(25)27-8-2-4-17-3-1-7-26-17/h5-6,9-12,17H,1-4,7-8H2
InChIKeyAPLFPHCPOGZIBW-UHFFFAOYSA-N
MW420.29 g/mol
LogP5.92
Rot. Bonds6

About 3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (PubChem CID 156813964) has the molecular formula C21H19Cl2NO4 and a molecular weight of 420.29 g/mol. Its IUPAC name is 3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Name3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
PubChem CID156813964
Molecular FormulaC21H19Cl2NO4
Molecular Weight420.29 g/mol
Exact Mass419.07
IUPAC Name3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESO=C(OCCCC1CCCO1)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIInChI=1S/C21H19Cl2NO4/c22-15-9-14(10-16(23)12-15)20-24-18-6-5-13(11-19(18)28-20)21(25)27-8-2-4-17-3-1-7-26-17/h5-6,9-12,17H,1-4,7-8H2
InChIKeyAPLFPHCPOGZIBW-UHFFFAOYSA-N
XLogP5.92
TPSA61.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.29
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
3-(1-methylpyrrolidin-3-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 169045840
3-(dimethylamino)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813877
2-(1-methylpyrrolidin-3-yl)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 169045836
2-(2-hydroxyethoxy)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 172990334
3-pyridin-1-ium-1-ylpropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813960
3-[2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carbonyl]oxypropyl-triphenylphosphanium
CID 156813921
2-(diethylamino)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813790
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
[3,3-bis(fluoromethyl)piperidin-4-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 166681730
3-(oxolan-2-yl)propyl 5-amino-2-chlorobenzoate
CID 65166403

Frequently Asked Questions

What is the IUPAC name of 3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The IUPAC name of 3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (CID 156813964) is 3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for 3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for 3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is O=C(OCCCC1CCCO1)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1.
What is the InChIKey of 3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The InChIKey is APLFPHCPOGZIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2NO4/c22-15-9-14(10-16(23)12-15)20-24-18-6-5-13(11-19(18)28-20)21(25)27-8-2-4-17-3-1-7-26-17/h5-6,9-12,17H,1-4,7-8H2.
What are the key properties of 3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate has a molecular weight of 420.29 g/mol, XLogP of 5.92, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(oxolan-2-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 156813964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).