4-[2-bromo-3-(4-methylphenyl)-4-(4-nitrophenyl)phenyl]phenol

C25H18BrNO3 — CID 90723883

IUPAC4-[2-bromo-3-(4-methylphenyl)-4-(4-nitrophenyl)phenyl]phenol
SMILESCc1ccc(-c2c(-c3ccc([N+](=O)[O-])cc3)ccc(-c3ccc(O)cc3)c2Br)cc1
InChIInChI=1S/C25H18BrNO3/c1-16-2-4-19(5-3-16)24-22(17-6-10-20(11-7-17)27(29)30)14-15-23(25(24)26)18-8-12-21(28)13-9-18/h2-15,28H,1H3
InChIKeyJDVYRCANHXOBJA-UHFFFAOYSA-N
MW460.33 g/mol
LogP7.37
Rot. Bonds4

About 4-[2-bromo-3-(4-methylphenyl)-4-(4-nitrophenyl)phenyl]phenol

4-[2-bromo-3-(4-methylphenyl)-4-(4-nitrophenyl)phenyl]phenol (PubChem CID 90723883) has the molecular formula C25H18BrNO3 and a molecular weight of 460.33 g/mol. Its IUPAC name is 4-[2-bromo-3-(4-methylphenyl)-4-(4-nitrophenyl)phenyl]phenol.

Molecular Properties

Compound Name4-[2-bromo-3-(4-methylphenyl)-4-(4-nitrophenyl)phenyl]phenol
PubChem CID90723883
Molecular FormulaC25H18BrNO3
Molecular Weight460.33 g/mol
Exact Mass459.05
IUPAC Name4-[2-bromo-3-(4-methylphenyl)-4-(4-nitrophenyl)phenyl]phenol
SMILESCc1ccc(-c2c(-c3ccc([N+](=O)[O-])cc3)ccc(-c3ccc(O)cc3)c2Br)cc1
InChIInChI=1S/C25H18BrNO3/c1-16-2-4-19(5-3-16)24-22(17-6-10-20(11-7-17)27(29)30)14-15-23(25(24)26)18-8-12-21(28)13-9-18/h2-15,28H,1H3
InChIKeyJDVYRCANHXOBJA-UHFFFAOYSA-N
XLogP7.37
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.33
LogP ≤ 57.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-methylphenol;4-nitrophenol
CID 68529378
3-methyl-4-(4-nitrophenyl)phenol
CID 118072447
4-nitrophenol
CID 88714583
ethanol;1-methyl-4-nitrobenzene
CID 91088173
4-(4-nitro-2-phenylphenyl)phenol
CID 174946678
4-nitrophenol;phosphane
CID 157153413
1-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987
4-nitrophenol;propan-2-one
CID 18924338
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
calcium;hydride;4-nitrophenol
CID 173414286
sodium;4-(2,4-dinitrophenyl)phenol;hydride
CID 174918783

Frequently Asked Questions

What is the IUPAC name of 4-[2-bromo-3-(4-methylphenyl)-4-(4-nitrophenyl)phenyl]phenol?
The IUPAC name of 4-[2-bromo-3-(4-methylphenyl)-4-(4-nitrophenyl)phenyl]phenol (CID 90723883) is 4-[2-bromo-3-(4-methylphenyl)-4-(4-nitrophenyl)phenyl]phenol.
What is the SMILES notation for 4-[2-bromo-3-(4-methylphenyl)-4-(4-nitrophenyl)phenyl]phenol?
The canonical SMILES for 4-[2-bromo-3-(4-methylphenyl)-4-(4-nitrophenyl)phenyl]phenol is Cc1ccc(-c2c(-c3ccc([N+](=O)[O-])cc3)ccc(-c3ccc(O)cc3)c2Br)cc1.
What is the InChIKey of 4-[2-bromo-3-(4-methylphenyl)-4-(4-nitrophenyl)phenyl]phenol?
The InChIKey is JDVYRCANHXOBJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18BrNO3/c1-16-2-4-19(5-3-16)24-22(17-6-10-20(11-7-17)27(29)30)14-15-23(25(24)26)18-8-12-21(28)13-9-18/h2-15,28H,1H3.
What are the key properties of 4-[2-bromo-3-(4-methylphenyl)-4-(4-nitrophenyl)phenyl]phenol?
4-[2-bromo-3-(4-methylphenyl)-4-(4-nitrophenyl)phenyl]phenol has a molecular weight of 460.33 g/mol, XLogP of 7.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-bromo-3-(4-methylphenyl)-4-(4-nitrophenyl)phenyl]phenol is sourced from PubChem (CID 90723883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).