6-amino-5-chloro-3H-1,3-benzoxazol-2-one;5-chloro-6-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-3H-1,3-benzoxazol-2-one

C37H39Cl2N5O5 — CID 158759758

IUPAC6-amino-5-chloro-3H-1,3-benzoxazol-2-one;5-chloro-6-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-3H-1,3-benzoxazol-2-one
SMILESCC(C)(C)CC(C)(C)c1cc(/N=N/c2cc3oc(=O)[nH]c3cc2Cl)c(O)c(C(C)(C)c2ccccc2)c1.Nc1cc2oc(=O)[nH]c2cc1Cl
InChIInChI=1S/C30H34ClN3O3.C7H5ClN2O2/c1-28(2,3)17-29(4,5)19-13-20(30(6,7)18-11-9-8-10-12-18)26(35)24(14-19)34-33-22-16-25-23(15-21(22)31)32-27(36)37-25;8-3-1-5-6(2-4(3)9)12-7(11)10-5/h8-16,35H,17H2,1-7H3,(H,32,36);1-2H,9H2,(H,10,11)/b34-33+;
InChIKeyIONAUMFSMLOCKW-GGTLNOMSSA-N
MW704.66 g/mol
LogP10.29
Rot. Bonds6

About 6-amino-5-chloro-3H-1,3-benzoxazol-2-one;5-chloro-6-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-3H-1,3-benzoxazol-2-one

6-amino-5-chloro-3H-1,3-benzoxazol-2-one;5-chloro-6-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-3H-1,3-benzoxazol-2-one (PubChem CID 158759758) has the molecular formula C37H39Cl2N5O5 and a molecular weight of 704.66 g/mol. Its IUPAC name is 6-amino-5-chloro-3H-1,3-benzoxazol-2-one;5-chloro-6-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-amino-5-chloro-3H-1,3-benzoxazol-2-one;5-chloro-6-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-3H-1,3-benzoxazol-2-one
PubChem CID158759758
Molecular FormulaC37H39Cl2N5O5
Molecular Weight704.66 g/mol
Exact Mass703.23
IUPAC Name6-amino-5-chloro-3H-1,3-benzoxazol-2-one;5-chloro-6-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-3H-1,3-benzoxazol-2-one
SMILESCC(C)(C)CC(C)(C)c1cc(/N=N/c2cc3oc(=O)[nH]c3cc2Cl)c(O)c(C(C)(C)c2ccccc2)c1.Nc1cc2oc(=O)[nH]c2cc1Cl
InChIInChI=1S/C30H34ClN3O3.C7H5ClN2O2/c1-28(2,3)17-29(4,5)19-13-20(30(6,7)18-11-9-8-10-12-18)26(35)24(14-19)34-33-22-16-25-23(15-21(22)31)32-27(36)37-25;8-3-1-5-6(2-4(3)9)12-7(11)10-5/h8-16,35H,17H2,1-7H3,(H,32,36);1-2H,9H2,(H,10,11)/b34-33+;
InChIKeyIONAUMFSMLOCKW-GGTLNOMSSA-N
XLogP10.29
TPSA162.97 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500704.66
LogP ≤ 510.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-chloro-3H-1,3-benzoxazol-2-one;5-chloro-6-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-amino-5-chloro-3H-1,3-benzoxazol-2-one;5-chloro-6-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-3H-1,3-benzoxazol-2-one (CID 158759758) is 6-amino-5-chloro-3H-1,3-benzoxazol-2-one;5-chloro-6-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-amino-5-chloro-3H-1,3-benzoxazol-2-one;5-chloro-6-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-amino-5-chloro-3H-1,3-benzoxazol-2-one;5-chloro-6-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-3H-1,3-benzoxazol-2-one is CC(C)(C)CC(C)(C)c1cc(/N=N/c2cc3oc(=O)[nH]c3cc2Cl)c(O)c(C(C)(C)c2ccccc2)c1.Nc1cc2oc(=O)[nH]c2cc1Cl.
What is the InChIKey of 6-amino-5-chloro-3H-1,3-benzoxazol-2-one;5-chloro-6-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is IONAUMFSMLOCKW-GGTLNOMSSA-N. The full InChI is InChI=1S/C30H34ClN3O3.C7H5ClN2O2/c1-28(2,3)17-29(4,5)19-13-20(30(6,7)18-11-9-8-10-12-18)26(35)24(14-19)34-33-22-16-25-23(15-21(22)31)32-27(36)37-25;8-3-1-5-6(2-4(3)9)12-7(11)10-5/h8-16,35H,17H2,1-7H3,(H,32,36);1-2H,9H2,(H,10,11)/b34-33+;.
What are the key properties of 6-amino-5-chloro-3H-1,3-benzoxazol-2-one;5-chloro-6-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-3H-1,3-benzoxazol-2-one?
6-amino-5-chloro-3H-1,3-benzoxazol-2-one;5-chloro-6-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 704.66 g/mol, XLogP of 10.29, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-chloro-3H-1,3-benzoxazol-2-one;5-chloro-6-[[2-hydroxy-3-(2-phenylpropan-2-yl)-5-(2,4,4-trimethylpentan-2-yl)phenyl]diazenyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 158759758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).