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

C18H17NO5 — CID 2751438

IUPAC2-[bis(5-methylfuran-2-yl)methyl]-4-methyl-6-nitrophenol
SMILESCc1cc(C(c2ccc(C)o2)c2ccc(C)o2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17NO5/c1-10-8-13(18(20)14(9-10)19(21)22)17(15-6-4-11(2)23-15)16-7-5-12(3)24-16/h4-9,17,20H,1-3H3
InChIKeyGMEXVTITDABLEK-UHFFFAOYSA-N
MW327.34 g/mol
LogP4.59
Rot. Bonds4

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

2-[bis(5-methylfuran-2-yl)methyl]-4-methyl-6-nitrophenol (PubChem CID 2751438) has the molecular formula C18H17NO5 and a molecular weight of 327.34 g/mol. Its IUPAC name is 2-[bis(5-methylfuran-2-yl)methyl]-4-methyl-6-nitrophenol.

Molecular Properties

Compound Name2-[bis(5-methylfuran-2-yl)methyl]-4-methyl-6-nitrophenol
PubChem CID2751438
Molecular FormulaC18H17NO5
Molecular Weight327.34 g/mol
Exact Mass327.11
IUPAC Name2-[bis(5-methylfuran-2-yl)methyl]-4-methyl-6-nitrophenol
SMILESCc1cc(C(c2ccc(C)o2)c2ccc(C)o2)c(O)c([N+](=O)[O-])c1
InChIInChI=1S/C18H17NO5/c1-10-8-13(18(20)14(9-10)19(21)22)17(15-6-4-11(2)23-15)16-7-5-12(3)24-16/h4-9,17,20H,1-3H3
InChIKeyGMEXVTITDABLEK-UHFFFAOYSA-N
XLogP4.59
TPSA89.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

(2-Butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone
CID 11473234
4-[3-(5-Methylfuran-2-yl)-7-nitro-1-benzofuran-2-yl]butan-2-one
CID 704781
5-(Furan-3-yl)-2-hydroxy-3-nitrobenzaldehyde
CID 59599795
2-[Bis(5-methylfuran-2-yl)methyl]-6-nitrophenol
CID 2751436
2-Methyl-7-nitro-1-benzofuran-3-carboxylic acid
CID 12264730
5-(2-Hydroxy-5-methyl-3-nitrobenzyl)furan-2-carboxylic acid
CID 1919358
2-(Bis(5-methyl-2-furanyl)methyl)-4-nitrophenol
CID 2751414
2-[Bis(5-methylfuran-2-yl)methyl]-4-bromo-6-nitrophenol
CID 2751439
3-(1-Hydroxy-2,2,2-trifluoro-1-trifluoromethylethyl)-2-methyl-7-nitrobenzo[b]furan
CID 86753553
3-Nitro-2-hydroxyphenyldifurylmethane
CID 129795423
2-[Bis(5-methylfuran-2-yl)methyl]-4-methoxy-6-nitrophenol
CID 2858264
2-Methyl-5-[(5-methylfuran-2-YL)(3-nitrophenyl)methyl]furan
CID 12840323

Frequently Asked Questions

What is the IUPAC name of 2-[bis(5-methylfuran-2-yl)methyl]-4-methyl-6-nitrophenol?
The IUPAC name of 2-[bis(5-methylfuran-2-yl)methyl]-4-methyl-6-nitrophenol (CID 2751438) is 2-[bis(5-methylfuran-2-yl)methyl]-4-methyl-6-nitrophenol.
What is the SMILES notation for 2-[bis(5-methylfuran-2-yl)methyl]-4-methyl-6-nitrophenol?
The canonical SMILES for 2-[bis(5-methylfuran-2-yl)methyl]-4-methyl-6-nitrophenol is Cc1cc(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-methyl-6-nitrophenol?
The InChIKey is GMEXVTITDABLEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO5/c1-10-8-13(18(20)14(9-10)19(21)22)17(15-6-4-11(2)23-15)16-7-5-12(3)24-16/h4-9,17,20H,1-3H3.
What are the key properties of 2-[bis(5-methylfuran-2-yl)methyl]-4-methyl-6-nitrophenol?
2-[bis(5-methylfuran-2-yl)methyl]-4-methyl-6-nitrophenol has a molecular weight of 327.34 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(5-methylfuran-2-yl)methyl]-4-methyl-6-nitrophenol is sourced from PubChem (CID 2751438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).