4-[4-[2-(4,5-dimethoxy-2-nitrophenyl)-1-hydroxyethyl]phenyl]benzonitrile

C23H20N2O5 — CID 127027922

IUPAC4-[4-[2-(4,5-dimethoxy-2-nitrophenyl)-1-hydroxyethyl]phenyl]benzonitrile
SMILESCOc1cc(CC(O)c2ccc(-c3ccc(C#N)cc3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H20N2O5/c1-29-22-12-19(20(25(27)28)13-23(22)30-2)11-21(26)18-9-7-17(8-10-18)16-5-3-15(14-24)4-6-16/h3-10,12-13,21,26H,11H2,1-2H3
InChIKeyKWUGJHZGSDKKSM-UHFFFAOYSA-N
MW404.42 g/mol
LogP4.43
Rot. Bonds7

About 4-[4-[2-(4,5-dimethoxy-2-nitrophenyl)-1-hydroxyethyl]phenyl]benzonitrile

4-[4-[2-(4,5-dimethoxy-2-nitrophenyl)-1-hydroxyethyl]phenyl]benzonitrile (PubChem CID 127027922) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is 4-[4-[2-(4,5-dimethoxy-2-nitrophenyl)-1-hydroxyethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[2-(4,5-dimethoxy-2-nitrophenyl)-1-hydroxyethyl]phenyl]benzonitrile
PubChem CID127027922
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name4-[4-[2-(4,5-dimethoxy-2-nitrophenyl)-1-hydroxyethyl]phenyl]benzonitrile
SMILESCOc1cc(CC(O)c2ccc(-c3ccc(C#N)cc3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H20N2O5/c1-29-22-12-19(20(25(27)28)13-23(22)30-2)11-21(26)18-9-7-17(8-10-18)16-5-3-15(14-24)4-6-16/h3-10,12-13,21,26H,11H2,1-2H3
InChIKeyKWUGJHZGSDKKSM-UHFFFAOYSA-N
XLogP4.43
TPSA105.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 54.43
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 4-[4-[2-(4,5-dimethoxy-2-nitrophenyl)-1-hydroxyethyl]phenyl]benzonitrile?
The IUPAC name of 4-[4-[2-(4,5-dimethoxy-2-nitrophenyl)-1-hydroxyethyl]phenyl]benzonitrile (CID 127027922) is 4-[4-[2-(4,5-dimethoxy-2-nitrophenyl)-1-hydroxyethyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[4-[2-(4,5-dimethoxy-2-nitrophenyl)-1-hydroxyethyl]phenyl]benzonitrile?
The canonical SMILES for 4-[4-[2-(4,5-dimethoxy-2-nitrophenyl)-1-hydroxyethyl]phenyl]benzonitrile is COc1cc(CC(O)c2ccc(-c3ccc(C#N)cc3)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 4-[4-[2-(4,5-dimethoxy-2-nitrophenyl)-1-hydroxyethyl]phenyl]benzonitrile?
The InChIKey is KWUGJHZGSDKKSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O5/c1-29-22-12-19(20(25(27)28)13-23(22)30-2)11-21(26)18-9-7-17(8-10-18)16-5-3-15(14-24)4-6-16/h3-10,12-13,21,26H,11H2,1-2H3.
What are the key properties of 4-[4-[2-(4,5-dimethoxy-2-nitrophenyl)-1-hydroxyethyl]phenyl]benzonitrile?
4-[4-[2-(4,5-dimethoxy-2-nitrophenyl)-1-hydroxyethyl]phenyl]benzonitrile has a molecular weight of 404.42 g/mol, XLogP of 4.43, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(4,5-dimethoxy-2-nitrophenyl)-1-hydroxyethyl]phenyl]benzonitrile is sourced from PubChem (CID 127027922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).