octan-4-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

C22H23Cl2NO3 — CID 166681589

IUPACoctan-4-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESCCCCC(CCC)OC(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIInChI=1S/C22H23Cl2NO3/c1-3-5-7-18(6-4-2)27-22(26)14-8-9-19-20(12-14)28-21(25-19)15-10-16(23)13-17(24)11-15/h8-13,18H,3-7H2,1-2H3
InChIKeyRLMCBXONCZEHFL-UHFFFAOYSA-N
MW420.34 g/mol
LogP7.32
Rot. Bonds8

About octan-4-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate

octan-4-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (PubChem CID 166681589) has the molecular formula C22H23Cl2NO3 and a molecular weight of 420.34 g/mol. Its IUPAC name is octan-4-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Nameoctan-4-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
PubChem CID166681589
Molecular FormulaC22H23Cl2NO3
Molecular Weight420.34 g/mol
Exact Mass419.11
IUPAC Nameoctan-4-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESCCCCC(CCC)OC(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIInChI=1S/C22H23Cl2NO3/c1-3-5-7-18(6-4-2)27-22(26)14-8-9-19-20(12-14)28-21(25-19)15-10-16(23)13-17(24)11-15/h8-13,18H,3-7H2,1-2H3
InChIKeyRLMCBXONCZEHFL-UHFFFAOYSA-N
XLogP7.32
TPSA52.33 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.34
LogP ≤ 57.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(dimethylamino)butan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
CID 166068295
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;hydrochloride
CID 156813802
1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 171722808
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
4-imidazol-1-ylbutan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813897
2-(2-hydroxyethoxy)ethyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 172990334
3-[2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carbonyl]oxypropyl-triphenylphosphanium
CID 156813921
1-(1H-imidazol-2-yl)propan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 167448284
[(2S,3S,4R,5R)-3,4,5,6-tetrahydroxy-1-(methylamino)hexan-2-yl] 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 172763105
2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxamide
CID 167448203

Frequently Asked Questions

What is the IUPAC name of octan-4-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The IUPAC name of octan-4-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (CID 166681589) is octan-4-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for octan-4-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for octan-4-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is CCCCC(CCC)OC(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1.
What is the InChIKey of octan-4-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The InChIKey is RLMCBXONCZEHFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23Cl2NO3/c1-3-5-7-18(6-4-2)27-22(26)14-8-9-19-20(12-14)28-21(25-19)15-10-16(23)13-17(24)11-15/h8-13,18H,3-7H2,1-2H3.
What are the key properties of octan-4-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
octan-4-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate has a molecular weight of 420.34 g/mol, XLogP of 7.32, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for octan-4-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 166681589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).