(E)-N,N'-bis[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-2-enediamide

C32H24N4O4 — CID 101118961

IUPAC(E)-N,N'-bis[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-2-enediamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)/C=C/C(=O)Nc4ccc(-c5nc6ccc(C)cc6o5)cc4)cc3)oc2c1
InChIInChI=1S/C32H24N4O4/c1-19-3-13-25-27(17-19)39-31(35-25)21-5-9-23(10-6-21)33-29(37)15-16-30(38)34-24-11-7-22(8-12-24)32-36-26-14-4-20(2)18-28(26)40-32/h3-18H,1-2H3,(H,33,37)(H,34,38)/b16-15+
InChIKeyVWSDBJCKLWNLHX-FOCLMDBBSA-N
MW528.57 g/mol
LogP7.05
Rot. Bonds6

About (E)-N,N'-bis[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-2-enediamide

(E)-N,N'-bis[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-2-enediamide (PubChem CID 101118961) has the molecular formula C32H24N4O4 and a molecular weight of 528.57 g/mol. Its IUPAC name is (E)-N,N'-bis[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-2-enediamide.

Molecular Properties

Compound Name(E)-N,N'-bis[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-2-enediamide
PubChem CID101118961
Molecular FormulaC32H24N4O4
Molecular Weight528.57 g/mol
Exact Mass528.18
IUPAC Name(E)-N,N'-bis[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-2-enediamide
SMILESCc1ccc2nc(-c3ccc(NC(=O)/C=C/C(=O)Nc4ccc(-c5nc6ccc(C)cc6o5)cc4)cc3)oc2c1
InChIInChI=1S/C32H24N4O4/c1-19-3-13-25-27(17-19)39-31(35-25)21-5-9-23(10-6-21)33-29(37)15-16-30(38)34-24-11-7-22(8-12-24)32-36-26-14-4-20(2)18-28(26)40-32/h3-18H,1-2H3,(H,33,37)(H,34,38)/b16-15+
InChIKeyVWSDBJCKLWNLHX-FOCLMDBBSA-N
XLogP7.05
TPSA110.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 57.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 17100800
2,3,4,5,6-pentafluoro-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 3363557
3-[5-(2,3-dichlorophenyl)furan-2-yl]-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 5124951
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2,2-diphenylacetamide
CID 4244780
2-(3,5-dimethylphenoxy)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 17027171
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]naphthalene-1-carboxamide
CID 3100050
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-oxochromene-3-carboxamide
CID 3632936
3,5-diethoxy-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 1363581
(E)-3-(4-chlorophenyl)-N-[3-(6-methyl-1,3-benzoxazol-2-yl)phenyl]prop-2-enamide
CID 2276241
3-methyl-N-[2-(4-methylphenyl)-1,3-benzoxazol-5-yl]benzamide
CID 2833240
2-(2-chlorophenoxy)-N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]acetamide
CID 17131987
N-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-2-(4-propan-2-ylphenoxy)acetamide
CID 17018342

Frequently Asked Questions

What is the IUPAC name of (E)-N,N'-bis[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-2-enediamide?
The IUPAC name of (E)-N,N'-bis[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-2-enediamide (CID 101118961) is (E)-N,N'-bis[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-2-enediamide.
What is the SMILES notation for (E)-N,N'-bis[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-2-enediamide?
The canonical SMILES for (E)-N,N'-bis[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-2-enediamide is Cc1ccc2nc(-c3ccc(NC(=O)/C=C/C(=O)Nc4ccc(-c5nc6ccc(C)cc6o5)cc4)cc3)oc2c1.
What is the InChIKey of (E)-N,N'-bis[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-2-enediamide?
The InChIKey is VWSDBJCKLWNLHX-FOCLMDBBSA-N. The full InChI is InChI=1S/C32H24N4O4/c1-19-3-13-25-27(17-19)39-31(35-25)21-5-9-23(10-6-21)33-29(37)15-16-30(38)34-24-11-7-22(8-12-24)32-36-26-14-4-20(2)18-28(26)40-32/h3-18H,1-2H3,(H,33,37)(H,34,38)/b16-15+.
What are the key properties of (E)-N,N'-bis[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-2-enediamide?
(E)-N,N'-bis[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-2-enediamide has a molecular weight of 528.57 g/mol, XLogP of 7.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N,N'-bis[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]but-2-enediamide is sourced from PubChem (CID 101118961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).