1-[[2,5-dimethyl-4-[(2-methylphenyl)diazenyl]phenyl]methylimino]naphthalen-2-one

C26H23N3O — CID 161085798

IUPAC1-[[2,5-dimethyl-4-[(2-methylphenyl)diazenyl]phenyl]methylimino]naphthalen-2-one
SMILESCc1cc(/N=N/c2ccccc2C)c(C)cc1C/N=C1\C(=O)C=Cc2ccccc21
InChIInChI=1S/C26H23N3O/c1-17-8-4-7-11-23(17)28-29-24-15-18(2)21(14-19(24)3)16-27-26-22-10-6-5-9-20(22)12-13-25(26)30/h4-15H,16H2,1-3H3/b27-26-,29-28+
InChIKeyUGMKMGDQUAEZIO-KVZOUHTRSA-N
MW393.49 g/mol
LogP6.61
Rot. Bonds4

About 1-[[2,5-dimethyl-4-[(2-methylphenyl)diazenyl]phenyl]methylimino]naphthalen-2-one

1-[[2,5-dimethyl-4-[(2-methylphenyl)diazenyl]phenyl]methylimino]naphthalen-2-one (PubChem CID 161085798) has the molecular formula C26H23N3O and a molecular weight of 393.49 g/mol. Its IUPAC name is 1-[[2,5-dimethyl-4-[(2-methylphenyl)diazenyl]phenyl]methylimino]naphthalen-2-one.

Molecular Properties

Compound Name1-[[2,5-dimethyl-4-[(2-methylphenyl)diazenyl]phenyl]methylimino]naphthalen-2-one
PubChem CID161085798
Molecular FormulaC26H23N3O
Molecular Weight393.49 g/mol
Exact Mass393.18
IUPAC Name1-[[2,5-dimethyl-4-[(2-methylphenyl)diazenyl]phenyl]methylimino]naphthalen-2-one
SMILESCc1cc(/N=N/c2ccccc2C)c(C)cc1C/N=C1\C(=O)C=Cc2ccccc21
InChIInChI=1S/C26H23N3O/c1-17-8-4-7-11-23(17)28-29-24-15-18(2)21(14-19(24)3)16-27-26-22-10-6-5-9-20(22)12-13-25(26)30/h4-15H,16H2,1-3H3/b27-26-,29-28+
InChIKeyUGMKMGDQUAEZIO-KVZOUHTRSA-N
XLogP6.61
TPSA54.15 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.49
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[2,5-dimethyl-4-[(2-methylphenyl)diazenyl]phenyl]methylimino]naphthalen-2-one?
The IUPAC name of 1-[[2,5-dimethyl-4-[(2-methylphenyl)diazenyl]phenyl]methylimino]naphthalen-2-one (CID 161085798) is 1-[[2,5-dimethyl-4-[(2-methylphenyl)diazenyl]phenyl]methylimino]naphthalen-2-one.
What is the SMILES notation for 1-[[2,5-dimethyl-4-[(2-methylphenyl)diazenyl]phenyl]methylimino]naphthalen-2-one?
The canonical SMILES for 1-[[2,5-dimethyl-4-[(2-methylphenyl)diazenyl]phenyl]methylimino]naphthalen-2-one is Cc1cc(/N=N/c2ccccc2C)c(C)cc1C/N=C1\C(=O)C=Cc2ccccc21.
What is the InChIKey of 1-[[2,5-dimethyl-4-[(2-methylphenyl)diazenyl]phenyl]methylimino]naphthalen-2-one?
The InChIKey is UGMKMGDQUAEZIO-KVZOUHTRSA-N. The full InChI is InChI=1S/C26H23N3O/c1-17-8-4-7-11-23(17)28-29-24-15-18(2)21(14-19(24)3)16-27-26-22-10-6-5-9-20(22)12-13-25(26)30/h4-15H,16H2,1-3H3/b27-26-,29-28+.
What are the key properties of 1-[[2,5-dimethyl-4-[(2-methylphenyl)diazenyl]phenyl]methylimino]naphthalen-2-one?
1-[[2,5-dimethyl-4-[(2-methylphenyl)diazenyl]phenyl]methylimino]naphthalen-2-one has a molecular weight of 393.49 g/mol, XLogP of 6.61, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[2,5-dimethyl-4-[(2-methylphenyl)diazenyl]phenyl]methylimino]naphthalen-2-one is sourced from PubChem (CID 161085798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).