3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxynaphthalen-1-amine oxide

C28H24N2O5 — CID 163156274

IUPAC3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxynaphthalen-1-amine oxide
SMILESCc1ccc(C(c2ccc(/N=C/c3cc([NH+]([O-])O)c4ccccc4c3O)cc2)c2ccc(C)o2)o1
InChIInChI=1S/C28H24N2O5/c1-17-7-13-25(34-17)27(26-14-8-18(2)35-26)19-9-11-21(12-10-19)29-16-20-15-24(30(32)33)22-5-3-4-6-23(22)28(20)31/h3-16,27,30-32H,1-2H3/b29-16+
InChIKeyPFLPOVHKVKSLLX-MUFRIFMGSA-N
MW468.51 g/mol
LogP5.68
Rot. Bonds6

About 3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxynaphthalen-1-amine oxide

3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxynaphthalen-1-amine oxide (PubChem CID 163156274) has the molecular formula C28H24N2O5 and a molecular weight of 468.51 g/mol. Its IUPAC name is 3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxynaphthalen-1-amine oxide.

Molecular Properties

Compound Name3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxynaphthalen-1-amine oxide
PubChem CID163156274
Molecular FormulaC28H24N2O5
Molecular Weight468.51 g/mol
Exact Mass468.17
IUPAC Name3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxynaphthalen-1-amine oxide
SMILESCc1ccc(C(c2ccc(/N=C/c3cc([NH+]([O-])O)c4ccccc4c3O)cc2)c2ccc(C)o2)o1
InChIInChI=1S/C28H24N2O5/c1-17-7-13-25(34-17)27(26-14-8-18(2)35-26)19-9-11-21(12-10-19)29-16-20-15-24(30(32)33)22-5-3-4-6-23(22)28(20)31/h3-16,27,30-32H,1-2H3/b29-16+
InChIKeyPFLPOVHKVKSLLX-MUFRIFMGSA-N
XLogP5.68
TPSA106.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.51
LogP ≤ 55.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxynaphthalen-1-amine oxide with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxynaphthalen-1-amine oxide?
The IUPAC name of 3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxynaphthalen-1-amine oxide (CID 163156274) is 3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxynaphthalen-1-amine oxide.
What is the SMILES notation for 3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxynaphthalen-1-amine oxide?
The canonical SMILES for 3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxynaphthalen-1-amine oxide is Cc1ccc(C(c2ccc(/N=C/c3cc([NH+]([O-])O)c4ccccc4c3O)cc2)c2ccc(C)o2)o1.
What is the InChIKey of 3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxynaphthalen-1-amine oxide?
The InChIKey is PFLPOVHKVKSLLX-MUFRIFMGSA-N. The full InChI is InChI=1S/C28H24N2O5/c1-17-7-13-25(34-17)27(26-14-8-18(2)35-26)19-9-11-21(12-10-19)29-16-20-15-24(30(32)33)22-5-3-4-6-23(22)28(20)31/h3-16,27,30-32H,1-2H3/b29-16+.
What are the key properties of 3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxynaphthalen-1-amine oxide?
3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxynaphthalen-1-amine oxide has a molecular weight of 468.51 g/mol, XLogP of 5.68, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxynaphthalen-1-amine oxide is sourced from PubChem (CID 163156274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).