N-[(Z)-[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide

C25H18N4O4 — CID 135897013

IUPACN-[(Z)-[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C\c1cc(/N=N/c2cccc3ccccc23)ccc1O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H18N4O4/c30-22-10-9-19(27-28-21-7-3-5-16-4-1-2-6-20(16)21)12-18(22)14-26-29-25(31)17-8-11-23-24(13-17)33-15-32-23/h1-14,30H,15H2,(H,29,31)/b26-14-,28-27+
InChIKeyUGQHQCGBYGSANT-KCWSSEAOSA-N
MW438.44 g/mol
LogP5.45
Rot. Bonds5

About N-[(Z)-[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide

N-[(Z)-[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide (PubChem CID 135897013) has the molecular formula C25H18N4O4 and a molecular weight of 438.44 g/mol. Its IUPAC name is N-[(Z)-[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-[(Z)-[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
PubChem CID135897013
Molecular FormulaC25H18N4O4
Molecular Weight438.44 g/mol
Exact Mass438.13
IUPAC NameN-[(Z)-[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide
SMILESO=C(N/N=C\c1cc(/N=N/c2cccc3ccccc23)ccc1O)c1ccc2c(c1)OCO2
InChIInChI=1S/C25H18N4O4/c30-22-10-9-19(27-28-21-7-3-5-16-4-1-2-6-20(16)21)12-18(22)14-26-29-25(31)17-8-11-23-24(13-17)33-15-32-23/h1-14,30H,15H2,(H,29,31)/b26-14-,28-27+
InChIKeyUGQHQCGBYGSANT-KCWSSEAOSA-N
XLogP5.45
TPSA104.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.44
LogP ≤ 55.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[(Z)-[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylideneamino]benzamide
CID 135464584
N-(naphthalen-1-ylmethylideneamino)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 5056514
N-[(E)-[5-[(2-chlorophenyl)diazenyl]-2-hydroxyphenyl]methylideneamino]benzamide
CID 135578358
3-amino-4-hydroxy-N-[(E)-naphthalen-1-ylmethylideneamino]benzamide
CID 59091698
N-[(E)-(2-nitrophenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6907887
N-(benzylideneamino)-1,3-benzodioxole-5-carboxamide
CID 834948
N-[(Z)-(3,4-dihydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 135642296
N-[(Z)-(2-ethoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 5416925
N-[(2-ethoxynaphthalen-1-yl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 1124786
N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2693777
4-fluoro-N-[(Z)-(2-hydroxy-5-phenyldiazenylphenyl)methylideneamino]benzamide
CID 135579258
N-[(E)-(2-hydroxyphenyl)methylideneamino]naphthalene-2-carboxamide
CID 135608250

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-[(Z)-[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide (CID 135897013) is N-[(Z)-[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-[(Z)-[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-[(Z)-[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide is O=C(N/N=C\c1cc(/N=N/c2cccc3ccccc23)ccc1O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-[(Z)-[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
The InChIKey is UGQHQCGBYGSANT-KCWSSEAOSA-N. The full InChI is InChI=1S/C25H18N4O4/c30-22-10-9-19(27-28-21-7-3-5-16-4-1-2-6-20(16)21)12-18(22)14-26-29-25(31)17-8-11-23-24(13-17)33-15-32-23/h1-14,30H,15H2,(H,29,31)/b26-14-,28-27+.
What are the key properties of N-[(Z)-[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide?
N-[(Z)-[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide has a molecular weight of 438.44 g/mol, XLogP of 5.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[2-hydroxy-5-(naphthalen-1-yldiazenyl)phenyl]methylideneamino]-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 135897013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).