2-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-4-bromo-6-nitrophenol

C24H19BrN2O5 — CID 2753254

IUPAC2-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-4-bromo-6-nitrophenol
SMILESCc1ccc(C(c2ccc(/N=C/c3cc(Br)cc([N+](=O)[O-])c3O)cc2)c2ccc(C)o2)o1
InChIInChI=1S/C24H19BrN2O5/c1-14-3-9-21(31-14)23(22-10-4-15(2)32-22)16-5-7-19(8-6-16)26-13-17-11-18(25)12-20(24(17)28)27(29)30/h3-13,23,28H,1-2H3/b26-13+
InChIKeyXUPIXJDMVKKIRD-LGJNPRDNSA-N
MW495.33 g/mol
LogP6.80
Rot. Bonds6

About 2-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-4-bromo-6-nitrophenol

2-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-4-bromo-6-nitrophenol (PubChem CID 2753254) has the molecular formula C24H19BrN2O5 and a molecular weight of 495.33 g/mol. Its IUPAC name is 2-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-4-bromo-6-nitrophenol.

Molecular Properties

Compound Name2-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-4-bromo-6-nitrophenol
PubChem CID2753254
Molecular FormulaC24H19BrN2O5
Molecular Weight495.33 g/mol
Exact Mass494.05
IUPAC Name2-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-4-bromo-6-nitrophenol
SMILESCc1ccc(C(c2ccc(/N=C/c3cc(Br)cc([N+](=O)[O-])c3O)cc2)c2ccc(C)o2)o1
InChIInChI=1S/C24H19BrN2O5/c1-14-3-9-21(31-14)23(22-10-4-15(2)32-22)16-5-7-19(8-6-16)26-13-17-11-18(25)12-20(24(17)28)27(29)30/h3-13,23,28H,1-2H3/b26-13+
InChIKeyXUPIXJDMVKKIRD-LGJNPRDNSA-N
XLogP6.80
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.33
LogP ≤ 56.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-4-bromo-6-nitrophenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromophenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 683751
4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]-2,6-ditert-butylphenol
CID 135590064
2-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]benzoic acid
CID 3302132
3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxybenzeneamine oxide
CID 163125524
3,5-dibromo-4-[(5-bromo-2-hydroxy-3-nitrophenyl)methylideneamino]phenol
CID 3465048
2-[bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenolate
CID 7054856
3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxynaphthalen-1-amine oxide
CID 163156274
4-bromo-2-nitro-6-[(2-phenyl-1,3-benzoxazol-5-yl)iminomethyl]phenol
CID 1039893
2-[[4-[[4-[(2-hydroxy-5-methyl-3-nitrophenyl)methylideneamino]phenyl]methyl]phenyl]iminomethyl]-4-methyl-6-nitrophenol
CID 4248797
4-bromo-2-[(2,5-ditert-butylphenyl)iminomethyl]-6-nitrophenol
CID 136913238
2-[bis(5-methylfuran-2-yl)methyl]-4,6-dinitrophenol
CID 10959272
2-[(4-ethoxyphenyl)iminomethyl]-4-methyl-6-nitrophenol
CID 3590766

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-4-bromo-6-nitrophenol?
The IUPAC name of 2-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-4-bromo-6-nitrophenol (CID 2753254) is 2-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-4-bromo-6-nitrophenol.
What is the SMILES notation for 2-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-4-bromo-6-nitrophenol?
The canonical SMILES for 2-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-4-bromo-6-nitrophenol is Cc1ccc(C(c2ccc(/N=C/c3cc(Br)cc([N+](=O)[O-])c3O)cc2)c2ccc(C)o2)o1.
What is the InChIKey of 2-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-4-bromo-6-nitrophenol?
The InChIKey is XUPIXJDMVKKIRD-LGJNPRDNSA-N. The full InChI is InChI=1S/C24H19BrN2O5/c1-14-3-9-21(31-14)23(22-10-4-15(2)32-22)16-5-7-19(8-6-16)26-13-17-11-18(25)12-20(24(17)28)27(29)30/h3-13,23,28H,1-2H3/b26-13+.
What are the key properties of 2-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-4-bromo-6-nitrophenol?
2-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-4-bromo-6-nitrophenol has a molecular weight of 495.33 g/mol, XLogP of 6.80, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-4-bromo-6-nitrophenol is sourced from PubChem (CID 2753254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).