6-bromo-1-[(4-methylphenyl)-[(4-methylphenyl)methylideneamino]methyl]naphthalen-2-ol

C26H22BrNO — CID 139224406

IUPAC6-bromo-1-[(4-methylphenyl)-[(4-methylphenyl)methylideneamino]methyl]naphthalen-2-ol
SMILESCc1ccc(/C=N/C(c2ccc(C)cc2)c2c(O)ccc3cc(Br)ccc23)cc1
InChIInChI=1S/C26H22BrNO/c1-17-3-7-19(8-4-17)16-28-26(20-9-5-18(2)6-10-20)25-23-13-12-22(27)15-21(23)11-14-24(25)29/h3-16,26,29H,1-2H3/b28-16+
InChIKeyOTCKFJDUHIIDQI-LQKURTRISA-N
MW444.37 g/mol
LogP7.13
Rot. Bonds4

About 6-bromo-1-[(4-methylphenyl)-[(4-methylphenyl)methylideneamino]methyl]naphthalen-2-ol

6-bromo-1-[(4-methylphenyl)-[(4-methylphenyl)methylideneamino]methyl]naphthalen-2-ol (PubChem CID 139224406) has the molecular formula C26H22BrNO and a molecular weight of 444.37 g/mol. Its IUPAC name is 6-bromo-1-[(4-methylphenyl)-[(4-methylphenyl)methylideneamino]methyl]naphthalen-2-ol.

Molecular Properties

Compound Name6-bromo-1-[(4-methylphenyl)-[(4-methylphenyl)methylideneamino]methyl]naphthalen-2-ol
PubChem CID139224406
Molecular FormulaC26H22BrNO
Molecular Weight444.37 g/mol
Exact Mass443.09
IUPAC Name6-bromo-1-[(4-methylphenyl)-[(4-methylphenyl)methylideneamino]methyl]naphthalen-2-ol
SMILESCc1ccc(/C=N/C(c2ccc(C)cc2)c2c(O)ccc3cc(Br)ccc23)cc1
InChIInChI=1S/C26H22BrNO/c1-17-3-7-19(8-4-17)16-28-26(20-9-5-18(2)6-10-20)25-23-13-12-22(27)15-21(23)11-14-24(25)29/h3-16,26,29H,1-2H3/b28-16+
InChIKeyOTCKFJDUHIIDQI-LQKURTRISA-N
XLogP7.13
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.37
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-[(4-methylphenyl)-[(4-methylphenyl)methylideneamino]methyl]naphthalen-2-ol?
The IUPAC name of 6-bromo-1-[(4-methylphenyl)-[(4-methylphenyl)methylideneamino]methyl]naphthalen-2-ol (CID 139224406) is 6-bromo-1-[(4-methylphenyl)-[(4-methylphenyl)methylideneamino]methyl]naphthalen-2-ol.
What is the SMILES notation for 6-bromo-1-[(4-methylphenyl)-[(4-methylphenyl)methylideneamino]methyl]naphthalen-2-ol?
The canonical SMILES for 6-bromo-1-[(4-methylphenyl)-[(4-methylphenyl)methylideneamino]methyl]naphthalen-2-ol is Cc1ccc(/C=N/C(c2ccc(C)cc2)c2c(O)ccc3cc(Br)ccc23)cc1.
What is the InChIKey of 6-bromo-1-[(4-methylphenyl)-[(4-methylphenyl)methylideneamino]methyl]naphthalen-2-ol?
The InChIKey is OTCKFJDUHIIDQI-LQKURTRISA-N. The full InChI is InChI=1S/C26H22BrNO/c1-17-3-7-19(8-4-17)16-28-26(20-9-5-18(2)6-10-20)25-23-13-12-22(27)15-21(23)11-14-24(25)29/h3-16,26,29H,1-2H3/b28-16+.
What are the key properties of 6-bromo-1-[(4-methylphenyl)-[(4-methylphenyl)methylideneamino]methyl]naphthalen-2-ol?
6-bromo-1-[(4-methylphenyl)-[(4-methylphenyl)methylideneamino]methyl]naphthalen-2-ol has a molecular weight of 444.37 g/mol, XLogP of 7.13, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-[(4-methylphenyl)-[(4-methylphenyl)methylideneamino]methyl]naphthalen-2-ol is sourced from PubChem (CID 139224406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).