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

C21H17Cl2N3O3 — CID 156813897

IUPAC4-imidazol-1-ylbutan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESCC(CCn1ccnc1)OC(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIInChI=1S/C21H17Cl2N3O3/c1-13(4-6-26-7-5-24-12-26)28-21(27)14-2-3-18-19(10-14)29-20(25-18)15-8-16(22)11-17(23)9-15/h2-3,5,7-13H,4,6H2,1H3
InChIKeyAKLYRFCQSQKVKJ-UHFFFAOYSA-N
MW430.29 g/mol
LogP5.63
Rot. Bonds6

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

4-imidazol-1-ylbutan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (PubChem CID 156813897) has the molecular formula C21H17Cl2N3O3 and a molecular weight of 430.29 g/mol. Its IUPAC name is 4-imidazol-1-ylbutan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.

Molecular Properties

Compound Name4-imidazol-1-ylbutan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
PubChem CID156813897
Molecular FormulaC21H17Cl2N3O3
Molecular Weight430.29 g/mol
Exact Mass429.06
IUPAC Name4-imidazol-1-ylbutan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
SMILESCC(CCn1ccnc1)OC(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1
InChIInChI=1S/C21H17Cl2N3O3/c1-13(4-6-26-7-5-24-12-26)28-21(27)14-2-3-18-19(10-14)29-20(25-18)15-8-16(22)11-17(23)9-15/h2-3,5,7-13H,4,6H2,1H3
InChIKeyAKLYRFCQSQKVKJ-UHFFFAOYSA-N
XLogP5.63
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.29
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-(dimethylamino)butan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
CID 166068295
1-[tert-butyl(dimethyl)silyl]oxypropan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 171722808
1-(1H-imidazol-2-yl)propan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 167448284
octan-4-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 166681589
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
[(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
3-aminopropyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate;hydrochloride
CID 156813816
3-(dimethylamino)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 156813877
[2-(3,5-dichlorophenyl)-1,3-benzoxazol-6-yl]-(4-methylpiperazin-1-yl)methanone
CID 167448268
3-(1-methylpyrrolidin-3-yl)propyl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate
CID 169045840

Frequently Asked Questions

What is the IUPAC name of 4-imidazol-1-ylbutan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The IUPAC name of 4-imidazol-1-ylbutan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate (CID 156813897) is 4-imidazol-1-ylbutan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate.
What is the SMILES notation for 4-imidazol-1-ylbutan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The canonical SMILES for 4-imidazol-1-ylbutan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is CC(CCn1ccnc1)OC(=O)c1ccc2nc(-c3cc(Cl)cc(Cl)c3)oc2c1.
What is the InChIKey of 4-imidazol-1-ylbutan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
The InChIKey is AKLYRFCQSQKVKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17Cl2N3O3/c1-13(4-6-26-7-5-24-12-26)28-21(27)14-2-3-18-19(10-14)29-20(25-18)15-8-16(22)11-17(23)9-15/h2-3,5,7-13H,4,6H2,1H3.
What are the key properties of 4-imidazol-1-ylbutan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate?
4-imidazol-1-ylbutan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate has a molecular weight of 430.29 g/mol, XLogP of 5.63, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-imidazol-1-ylbutan-2-yl 2-(3,5-dichlorophenyl)-1,3-benzoxazole-6-carboxylate is sourced from PubChem (CID 156813897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).