3-[C-methyl-N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbonimidoyl]chromen-2-one

C25H21N3O2 — CID 50741718

IUPAC3-[C-methyl-N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbonimidoyl]chromen-2-one
SMILESC/C(=N\c1ccc(/N=N/c2ccccc2C)cc1C)c1cc2ccccc2oc1=O
InChIInChI=1S/C25H21N3O2/c1-16-8-4-6-10-23(16)28-27-20-12-13-22(17(2)14-20)26-18(3)21-15-19-9-5-7-11-24(19)30-25(21)29/h4-15H,1-3H3/b26-18+,28-27+
InChIKeyKKEWPIBHOGKVSC-ARLIEJOZSA-N
MW395.46 g/mol
LogP6.97
Rot. Bonds4

About 3-[C-methyl-N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbonimidoyl]chromen-2-one

3-[C-methyl-N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbonimidoyl]chromen-2-one (PubChem CID 50741718) has the molecular formula C25H21N3O2 and a molecular weight of 395.46 g/mol. Its IUPAC name is 3-[C-methyl-N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbonimidoyl]chromen-2-one.

Molecular Properties

Compound Name3-[C-methyl-N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbonimidoyl]chromen-2-one
PubChem CID50741718
Molecular FormulaC25H21N3O2
Molecular Weight395.46 g/mol
Exact Mass395.16
IUPAC Name3-[C-methyl-N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbonimidoyl]chromen-2-one
SMILESC/C(=N\c1ccc(/N=N/c2ccccc2C)cc1C)c1cc2ccccc2oc1=O
InChIInChI=1S/C25H21N3O2/c1-16-8-4-6-10-23(16)28-27-20-12-13-22(17(2)14-20)26-18(3)21-15-19-9-5-7-11-24(19)30-25(21)29/h4-15H,1-3H3/b26-18+,28-27+
InChIKeyKKEWPIBHOGKVSC-ARLIEJOZSA-N
XLogP6.97
TPSA67.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.46
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', '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 3-[C-methyl-N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbonimidoyl]chromen-2-one?
The IUPAC name of 3-[C-methyl-N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbonimidoyl]chromen-2-one (CID 50741718) is 3-[C-methyl-N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbonimidoyl]chromen-2-one.
What is the SMILES notation for 3-[C-methyl-N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbonimidoyl]chromen-2-one?
The canonical SMILES for 3-[C-methyl-N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbonimidoyl]chromen-2-one is C/C(=N\c1ccc(/N=N/c2ccccc2C)cc1C)c1cc2ccccc2oc1=O.
What is the InChIKey of 3-[C-methyl-N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbonimidoyl]chromen-2-one?
The InChIKey is KKEWPIBHOGKVSC-ARLIEJOZSA-N. The full InChI is InChI=1S/C25H21N3O2/c1-16-8-4-6-10-23(16)28-27-20-12-13-22(17(2)14-20)26-18(3)21-15-19-9-5-7-11-24(19)30-25(21)29/h4-15H,1-3H3/b26-18+,28-27+.
What are the key properties of 3-[C-methyl-N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbonimidoyl]chromen-2-one?
3-[C-methyl-N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbonimidoyl]chromen-2-one has a molecular weight of 395.46 g/mol, XLogP of 6.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[C-methyl-N-[2-methyl-4-[(2-methylphenyl)diazenyl]phenyl]carbonimidoyl]chromen-2-one is sourced from PubChem (CID 50741718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).