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

C17H15NO5 — CID 2751414

IUPAC2-[bis(5-methylfuran-2-yl)methyl]-4-nitrophenol
SMILESCc1ccc(C(c2ccc(C)o2)c2cc([N+](=O)[O-])ccc2O)o1
InChIInChI=1S/C17H15NO5/c1-10-3-7-15(22-10)17(16-8-4-11(2)23-16)13-9-12(18(20)21)5-6-14(13)19/h3-9,17,19H,1-2H3
InChIKeyMXESLGBKFVOPGQ-UHFFFAOYSA-N
MW313.31 g/mol
LogP4.28
Rot. Bonds4

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

2-[bis(5-methylfuran-2-yl)methyl]-4-nitrophenol (PubChem CID 2751414) has the molecular formula C17H15NO5 and a molecular weight of 313.31 g/mol. Its IUPAC name is 2-[bis(5-methylfuran-2-yl)methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[bis(5-methylfuran-2-yl)methyl]-4-nitrophenol
PubChem CID2751414
Molecular FormulaC17H15NO5
Molecular Weight313.31 g/mol
Exact Mass313.10
IUPAC Name2-[bis(5-methylfuran-2-yl)methyl]-4-nitrophenol
SMILESCc1ccc(C(c2ccc(C)o2)c2cc([N+](=O)[O-])ccc2O)o1
InChIInChI=1S/C17H15NO5/c1-10-3-7-15(22-10)17(16-8-4-11(2)23-16)13-9-12(18(20)21)5-6-14(13)19/h3-9,17,19H,1-2H3
InChIKeyMXESLGBKFVOPGQ-UHFFFAOYSA-N
XLogP4.28
TPSA89.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.31
LogP ≤ 54.28
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

4-[3-(5-Methylfuran-2-yl)-5-nitro-1-benzofuran-2-yl]butan-2-one
CID 744014
(2-Butyl-5-nitro-1-benzofuran-3-yl)(4-hydroxyphenyl)methanone
CID 11473234
2-[Bis(5-methylfuran-2-yl)methyl]-4-methyl-6-nitrophenol
CID 2751438
4-[3-(5-Methylfuran-2-yl)-7-nitro-1-benzofuran-2-yl]butan-2-one
CID 704781
2-Butyl-5-nitrobenzofuran
CID 9837358
2-[Bis(5-methylfuran-2-yl)methyl]-6-nitrophenol
CID 2751436
4-(5-Nitro-1-benzofuran-2-yl)phenol
CID 122191884
3-(5-Nitro-1-benzofuran-2-yl)phenol
CID 122191885
Furan, 2,2'-[(4-nitrophenyl)methylene]bis[5-methyl-
CID 2753237
(E)-1-(2-hydroxy-5-nitrophenyl)-3-(5-nitrofuran-2-yl)prop-2-en-1-one
CID 11120237
2-Methyl-7-nitro-1-benzofuran-3-carboxylic acid
CID 12264730
2,2'-[(4-Nitrophenyl)methylene]bis(5-ethylfuran)
CID 71428618

Frequently Asked Questions

What is the IUPAC name of 2-[bis(5-methylfuran-2-yl)methyl]-4-nitrophenol?
The IUPAC name of 2-[bis(5-methylfuran-2-yl)methyl]-4-nitrophenol (CID 2751414) is 2-[bis(5-methylfuran-2-yl)methyl]-4-nitrophenol.
What is the SMILES notation for 2-[bis(5-methylfuran-2-yl)methyl]-4-nitrophenol?
The canonical SMILES for 2-[bis(5-methylfuran-2-yl)methyl]-4-nitrophenol is Cc1ccc(C(c2ccc(C)o2)c2cc([N+](=O)[O-])ccc2O)o1.
What is the InChIKey of 2-[bis(5-methylfuran-2-yl)methyl]-4-nitrophenol?
The InChIKey is MXESLGBKFVOPGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5/c1-10-3-7-15(22-10)17(16-8-4-11(2)23-16)13-9-12(18(20)21)5-6-14(13)19/h3-9,17,19H,1-2H3.
What are the key properties of 2-[bis(5-methylfuran-2-yl)methyl]-4-nitrophenol?
2-[bis(5-methylfuran-2-yl)methyl]-4-nitrophenol has a molecular weight of 313.31 g/mol, XLogP of 4.28, 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-nitrophenol is sourced from PubChem (CID 2751414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).