2,3,5-trimethyl-6-[3-methyl-4-(4-nitrophenoxy)but-2-enyl]benzene-1,4-diol

C20H23NO5 — CID 134990557

IUPAC2,3,5-trimethyl-6-[3-methyl-4-(4-nitrophenoxy)but-2-enyl]benzene-1,4-diol
SMILESCC(=CCc1c(C)c(O)c(C)c(C)c1O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H23NO5/c1-12(11-26-17-8-6-16(7-9-17)21(24)25)5-10-18-15(4)19(22)13(2)14(3)20(18)23/h5-9,22-23H,10-11H2,1-4H3
InChIKeyBODKWXWZKKRYHX-UHFFFAOYSA-N
MW357.41 g/mol
LogP4.50
Rot. Bonds6

About 2,3,5-trimethyl-6-[3-methyl-4-(4-nitrophenoxy)but-2-enyl]benzene-1,4-diol

2,3,5-trimethyl-6-[3-methyl-4-(4-nitrophenoxy)but-2-enyl]benzene-1,4-diol (PubChem CID 134990557) has the molecular formula C20H23NO5 and a molecular weight of 357.41 g/mol. Its IUPAC name is 2,3,5-trimethyl-6-[3-methyl-4-(4-nitrophenoxy)but-2-enyl]benzene-1,4-diol.

Molecular Properties

Compound Name2,3,5-trimethyl-6-[3-methyl-4-(4-nitrophenoxy)but-2-enyl]benzene-1,4-diol
PubChem CID134990557
Molecular FormulaC20H23NO5
Molecular Weight357.41 g/mol
Exact Mass357.16
IUPAC Name2,3,5-trimethyl-6-[3-methyl-4-(4-nitrophenoxy)but-2-enyl]benzene-1,4-diol
SMILESCC(=CCc1c(C)c(O)c(C)c(C)c1O)COc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H23NO5/c1-12(11-26-17-8-6-16(7-9-17)21(24)25)5-10-18-15(4)19(22)13(2)14(3)20(18)23/h5-9,22-23H,10-11H2,1-4H3
InChIKeyBODKWXWZKKRYHX-UHFFFAOYSA-N
XLogP4.50
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'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 2,3,5-trimethyl-6-[3-methyl-4-(4-nitrophenoxy)but-2-enyl]benzene-1,4-diol?
The IUPAC name of 2,3,5-trimethyl-6-[3-methyl-4-(4-nitrophenoxy)but-2-enyl]benzene-1,4-diol (CID 134990557) is 2,3,5-trimethyl-6-[3-methyl-4-(4-nitrophenoxy)but-2-enyl]benzene-1,4-diol.
What is the SMILES notation for 2,3,5-trimethyl-6-[3-methyl-4-(4-nitrophenoxy)but-2-enyl]benzene-1,4-diol?
The canonical SMILES for 2,3,5-trimethyl-6-[3-methyl-4-(4-nitrophenoxy)but-2-enyl]benzene-1,4-diol is CC(=CCc1c(C)c(O)c(C)c(C)c1O)COc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2,3,5-trimethyl-6-[3-methyl-4-(4-nitrophenoxy)but-2-enyl]benzene-1,4-diol?
The InChIKey is BODKWXWZKKRYHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO5/c1-12(11-26-17-8-6-16(7-9-17)21(24)25)5-10-18-15(4)19(22)13(2)14(3)20(18)23/h5-9,22-23H,10-11H2,1-4H3.
What are the key properties of 2,3,5-trimethyl-6-[3-methyl-4-(4-nitrophenoxy)but-2-enyl]benzene-1,4-diol?
2,3,5-trimethyl-6-[3-methyl-4-(4-nitrophenoxy)but-2-enyl]benzene-1,4-diol has a molecular weight of 357.41 g/mol, XLogP of 4.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,5-trimethyl-6-[3-methyl-4-(4-nitrophenoxy)but-2-enyl]benzene-1,4-diol is sourced from PubChem (CID 134990557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).