2-[bis(5-methylfuran-2-yl)methyl]-4-methoxy-6-nitrophenol

C18H17NO6 — CID 2858264

IUPAC2-[bis(5-methylfuran-2-yl)methyl]-4-methoxy-6-nitrophenol
SMILESCOc1cc(C(c2ccc(C)o2)c2ccc(C)o2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17NO6/c1-10-4-6-15(24-10)17(16-7-5-11(2)25-16)13-8-12(23-3)9-14(18(13)20)19(21)22/h4-9,17,20H,1-3H3
InChIKeyMUGSZWVLVMWCTO-UHFFFAOYSA-N
MW343.34 g/mol
LogP4.29
Rot. Bonds5

About 2-[bis(5-methylfuran-2-yl)methyl]-4-methoxy-6-nitrophenol

2-[bis(5-methylfuran-2-yl)methyl]-4-methoxy-6-nitrophenol (PubChem CID 2858264) has the molecular formula C18H17NO6 and a molecular weight of 343.34 g/mol. Its IUPAC name is 2-[bis(5-methylfuran-2-yl)methyl]-4-methoxy-6-nitrophenol.

Molecular Properties

Compound Name2-[bis(5-methylfuran-2-yl)methyl]-4-methoxy-6-nitrophenol
PubChem CID2858264
Molecular FormulaC18H17NO6
Molecular Weight343.34 g/mol
Exact Mass343.11
IUPAC Name2-[bis(5-methylfuran-2-yl)methyl]-4-methoxy-6-nitrophenol
SMILESCOc1cc(C(c2ccc(C)o2)c2ccc(C)o2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17NO6/c1-10-4-6-15(24-10)17(16-7-5-11(2)25-16)13-8-12(23-3)9-14(18(13)20)19(21)22/h4-9,17,20H,1-3H3
InChIKeyMUGSZWVLVMWCTO-UHFFFAOYSA-N
XLogP4.29
TPSA98.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.34
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-[bis(5-methylfuran-2-yl)methyl]-4-methoxy-6-nitrophenol?
The IUPAC name of 2-[bis(5-methylfuran-2-yl)methyl]-4-methoxy-6-nitrophenol (CID 2858264) is 2-[bis(5-methylfuran-2-yl)methyl]-4-methoxy-6-nitrophenol.
What is the SMILES notation for 2-[bis(5-methylfuran-2-yl)methyl]-4-methoxy-6-nitrophenol?
The canonical SMILES for 2-[bis(5-methylfuran-2-yl)methyl]-4-methoxy-6-nitrophenol is COc1cc(C(c2ccc(C)o2)c2ccc(C)o2)c(O)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[bis(5-methylfuran-2-yl)methyl]-4-methoxy-6-nitrophenol?
The InChIKey is MUGSZWVLVMWCTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO6/c1-10-4-6-15(24-10)17(16-7-5-11(2)25-16)13-8-12(23-3)9-14(18(13)20)19(21)22/h4-9,17,20H,1-3H3.
What are the key properties of 2-[bis(5-methylfuran-2-yl)methyl]-4-methoxy-6-nitrophenol?
2-[bis(5-methylfuran-2-yl)methyl]-4-methoxy-6-nitrophenol has a molecular weight of 343.34 g/mol, XLogP of 4.29, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(5-methylfuran-2-yl)methyl]-4-methoxy-6-nitrophenol is sourced from PubChem (CID 2858264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).