4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;methyl 4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]benzoate

C45H40Cl2N6O6 — CID 159134867

IUPAC4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;methyl 4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3cc(-c4nc5cc(Cl)ccc5o4)ccc3n2C2CCOCC2)cc1.Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1NC1CCOCC1
InChIInChI=1S/C27H22ClN3O4.C18H18ClN3O2/c1-33-27(32)17-4-2-16(3-5-17)25-29-21-14-18(26-30-22-15-19(28)7-9-24(22)35-26)6-8-23(21)31(25)20-10-12-34-13-11-20;19-12-2-4-17-16(10-12)22-18(24-17)11-1-3-15(14(20)9-11)21-13-5-7-23-8-6-13/h2-9,14-15,20H,10-13H2,1H3;1-4,9-10,13,21H,5-8,20H2
InChIKeyKHJADCOKHMOOHJ-UHFFFAOYSA-N
MW831.76 g/mol
LogP10.62
Rot. Bonds7

About 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;methyl 4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]benzoate

4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;methyl 4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]benzoate (PubChem CID 159134867) has the molecular formula C45H40Cl2N6O6 and a molecular weight of 831.76 g/mol. Its IUPAC name is 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;methyl 4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]benzoate.

Molecular Properties

Compound Name4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;methyl 4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]benzoate
PubChem CID159134867
Molecular FormulaC45H40Cl2N6O6
Molecular Weight831.76 g/mol
Exact Mass830.24
IUPAC Name4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;methyl 4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nc3cc(-c4nc5cc(Cl)ccc5o4)ccc3n2C2CCOCC2)cc1.Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1NC1CCOCC1
InChIInChI=1S/C27H22ClN3O4.C18H18ClN3O2/c1-33-27(32)17-4-2-16(3-5-17)25-29-21-14-18(26-30-22-15-19(28)7-9-24(22)35-26)6-8-23(21)31(25)20-10-12-34-13-11-20;19-12-2-4-17-16(10-12)22-18(24-17)11-1-3-15(14(20)9-11)21-13-5-7-23-8-6-13/h2-9,14-15,20H,10-13H2,1H3;1-4,9-10,13,21H,5-8,20H2
InChIKeyKHJADCOKHMOOHJ-UHFFFAOYSA-N
XLogP10.62
TPSA152.69 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.76
LogP ≤ 510.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;methyl 4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]benzoate with MolForge

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Related Compounds

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US20230271949, Example 71
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5-(Benzoxazol-2-yl)-2-methyl-1-(tetrahydropyran-4-yl)benzimidazole
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methyl (2'R,3R,3'S,6'R)-6-chloro-3'-(3-chloro-2-fluorophenyl)-5'-[(3-ethoxyphenyl)methyl]-2-oxospiro[1H-indole-3,4'-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene]-13'-carboxylate
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methyl (2S,3R,4R,6S)-3-(3-chloro-2-fluorophenyl)-4-[(3-chlorophenyl)carbamoyl]-5-[(3-ethoxyphenyl)methyl]-4-methyl-5,9,16-triazatetracyclo[7.7.0.02,6.010,15]hexadeca-1(16),10(15),11,13-tetraene-13-carboxylate
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4-(1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-2,3-dihydro-1,3-benzoxazole
CID 157212120
4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;5-chloro-2-[2-methyl-1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole
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2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]ethanamine;N-[2-[5-(1,3-benzoxazol-2-yl)-2-methylbenzimidazol-1-yl]ethyl]-2,2,2-trifluoroacetamide
CID 157858310
4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(3,3,3-trifluoropropyl)benzene-1,2-diamine;5-chloro-2-[1-(3,3,3-trifluoropropyl)benzimidazol-5-yl]-1,3-benzoxazole
CID 158191840

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;methyl 4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]benzoate?
The IUPAC name of 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;methyl 4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]benzoate (CID 159134867) is 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;methyl 4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]benzoate.
What is the SMILES notation for 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;methyl 4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]benzoate?
The canonical SMILES for 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;methyl 4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]benzoate is COC(=O)c1ccc(-c2nc3cc(-c4nc5cc(Cl)ccc5o4)ccc3n2C2CCOCC2)cc1.Nc1cc(-c2nc3cc(Cl)ccc3o2)ccc1NC1CCOCC1.
What is the InChIKey of 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;methyl 4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]benzoate?
The InChIKey is KHJADCOKHMOOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22ClN3O4.C18H18ClN3O2/c1-33-27(32)17-4-2-16(3-5-17)25-29-21-14-18(26-30-22-15-19(28)7-9-24(22)35-26)6-8-23(21)31(25)20-10-12-34-13-11-20;19-12-2-4-17-16(10-12)22-18(24-17)11-1-3-15(14(20)9-11)21-13-5-7-23-8-6-13/h2-9,14-15,20H,10-13H2,1H3;1-4,9-10,13,21H,5-8,20H2.
What are the key properties of 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;methyl 4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]benzoate?
4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;methyl 4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]benzoate has a molecular weight of 831.76 g/mol, XLogP of 10.62, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-1,3-benzoxazol-2-yl)-1-N-(oxan-4-yl)benzene-1,2-diamine;methyl 4-[5-(5-chloro-1,3-benzoxazol-2-yl)-1-(oxan-4-yl)benzimidazol-2-yl]benzoate is sourced from PubChem (CID 159134867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).