2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(3-nitrophenyl)phenyl]ethanol

C22H20N2O7 — CID 127029178

IUPAC2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(3-nitrophenyl)phenyl]ethanol
SMILESCOc1cc(CC(O)c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H20N2O7/c1-30-21-12-17(19(24(28)29)13-22(21)31-2)11-20(25)15-8-6-14(7-9-15)16-4-3-5-18(10-16)23(26)27/h3-10,12-13,20,25H,11H2,1-2H3
InChIKeyZPWQFTPINGOYKH-UHFFFAOYSA-N
MW424.41 g/mol
LogP4.46
Rot. Bonds8

About 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(3-nitrophenyl)phenyl]ethanol

2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(3-nitrophenyl)phenyl]ethanol (PubChem CID 127029178) has the molecular formula C22H20N2O7 and a molecular weight of 424.41 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(3-nitrophenyl)phenyl]ethanol.

Molecular Properties

Compound Name2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(3-nitrophenyl)phenyl]ethanol
PubChem CID127029178
Molecular FormulaC22H20N2O7
Molecular Weight424.41 g/mol
Exact Mass424.13
IUPAC Name2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(3-nitrophenyl)phenyl]ethanol
SMILESCOc1cc(CC(O)c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C22H20N2O7/c1-30-21-12-17(19(24(28)29)13-22(21)31-2)11-20(25)15-8-6-14(7-9-15)16-4-3-5-18(10-16)23(26)27/h3-10,12-13,20,25H,11H2,1-2H3
InChIKeyZPWQFTPINGOYKH-UHFFFAOYSA-N
XLogP4.46
TPSA124.97 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(3-nitrophenyl)phenyl]ethanol?
The IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(3-nitrophenyl)phenyl]ethanol (CID 127029178) is 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(3-nitrophenyl)phenyl]ethanol.
What is the SMILES notation for 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(3-nitrophenyl)phenyl]ethanol?
The canonical SMILES for 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(3-nitrophenyl)phenyl]ethanol is COc1cc(CC(O)c2ccc(-c3cccc([N+](=O)[O-])c3)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(3-nitrophenyl)phenyl]ethanol?
The InChIKey is ZPWQFTPINGOYKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O7/c1-30-21-12-17(19(24(28)29)13-22(21)31-2)11-20(25)15-8-6-14(7-9-15)16-4-3-5-18(10-16)23(26)27/h3-10,12-13,20,25H,11H2,1-2H3.
What are the key properties of 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(3-nitrophenyl)phenyl]ethanol?
2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(3-nitrophenyl)phenyl]ethanol has a molecular weight of 424.41 g/mol, XLogP of 4.46, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(3-nitrophenyl)phenyl]ethanol is sourced from PubChem (CID 127029178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).