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

C24H22N2O5 — CID 163125524

IUPAC3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxybenzeneamine oxide
SMILESCc1ccc(C(c2ccc(/N=C/c3cc([NH+]([O-])O)ccc3O)cc2)c2ccc(C)o2)o1
InChIInChI=1S/C24H22N2O5/c1-15-3-11-22(30-15)24(23-12-4-16(2)31-23)17-5-7-19(8-6-17)25-14-18-13-20(26(28)29)9-10-21(18)27/h3-14,24,26-28H,1-2H3/b25-14+
InChIKeyDDLVBWKAQWVOMV-AFUMVMLFSA-N
MW418.45 g/mol
LogP4.53
Rot. Bonds6

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

3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxybenzeneamine oxide (PubChem CID 163125524) has the molecular formula C24H22N2O5 and a molecular weight of 418.45 g/mol. Its IUPAC name is 3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxybenzeneamine oxide.

Molecular Properties

Compound Name3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxybenzeneamine oxide
PubChem CID163125524
Molecular FormulaC24H22N2O5
Molecular Weight418.45 g/mol
Exact Mass418.15
IUPAC Name3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxybenzeneamine oxide
SMILESCc1ccc(C(c2ccc(/N=C/c3cc([NH+]([O-])O)ccc3O)cc2)c2ccc(C)o2)o1
InChIInChI=1S/C24H22N2O5/c1-15-3-11-22(30-15)24(23-12-4-16(2)31-23)17-5-7-19(8-6-17)25-14-18-13-20(26(28)29)9-10-21(18)27/h3-14,24,26-28H,1-2H3/b25-14+
InChIKeyDDLVBWKAQWVOMV-AFUMVMLFSA-N
XLogP4.53
TPSA106.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.45
LogP ≤ 54.53
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'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxybenzeneamine oxide?
The IUPAC name of 3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxybenzeneamine oxide (CID 163125524) is 3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxybenzeneamine oxide.
What is the SMILES notation for 3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxybenzeneamine oxide?
The canonical SMILES for 3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxybenzeneamine oxide is Cc1ccc(C(c2ccc(/N=C/c3cc([NH+]([O-])O)ccc3O)cc2)c2ccc(C)o2)o1.
What is the InChIKey of 3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxybenzeneamine oxide?
The InChIKey is DDLVBWKAQWVOMV-AFUMVMLFSA-N. The full InChI is InChI=1S/C24H22N2O5/c1-15-3-11-22(30-15)24(23-12-4-16(2)31-23)17-5-7-19(8-6-17)25-14-18-13-20(26(28)29)9-10-21(18)27/h3-14,24,26-28H,1-2H3/b25-14+.
What are the key properties of 3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxybenzeneamine oxide?
3-[[4-[bis(5-methylfuran-2-yl)methyl]phenyl]iminomethyl]-N,4-dihydroxybenzeneamine oxide has a molecular weight of 418.45 g/mol, XLogP of 4.53, 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-dihydroxybenzeneamine oxide is sourced from PubChem (CID 163125524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).