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

C23H23NO5 — CID 127028234

IUPAC2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(4-methylphenyl)phenyl]ethanol
SMILESCOc1cc(CC(O)c2ccc(-c3ccc(C)cc3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H23NO5/c1-15-4-6-16(7-5-15)17-8-10-18(11-9-17)21(25)12-19-13-22(28-2)23(29-3)14-20(19)24(26)27/h4-11,13-14,21,25H,12H2,1-3H3
InChIKeyKVRIOBMGNXKJCV-UHFFFAOYSA-N
MW393.44 g/mol
LogP4.86
Rot. Bonds7

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

2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(4-methylphenyl)phenyl]ethanol (PubChem CID 127028234) has the molecular formula C23H23NO5 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(4-methylphenyl)phenyl]ethanol.

Molecular Properties

Compound Name2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(4-methylphenyl)phenyl]ethanol
PubChem CID127028234
Molecular FormulaC23H23NO5
Molecular Weight393.44 g/mol
Exact Mass393.16
IUPAC Name2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(4-methylphenyl)phenyl]ethanol
SMILESCOc1cc(CC(O)c2ccc(-c3ccc(C)cc3)cc2)c([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H23NO5/c1-15-4-6-16(7-5-15)17-8-10-18(11-9-17)21(25)12-19-13-22(28-2)23(29-3)14-20(19)24(26)27/h4-11,13-14,21,25H,12H2,1-3H3
InChIKeyKVRIOBMGNXKJCV-UHFFFAOYSA-N
XLogP4.86
TPSA81.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 54.86
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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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(4-methylphenyl)phenyl]ethanol?
The IUPAC name of 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(4-methylphenyl)phenyl]ethanol (CID 127028234) is 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(4-methylphenyl)phenyl]ethanol.
What is the SMILES notation for 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(4-methylphenyl)phenyl]ethanol?
The canonical SMILES for 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(4-methylphenyl)phenyl]ethanol is COc1cc(CC(O)c2ccc(-c3ccc(C)cc3)cc2)c([N+](=O)[O-])cc1OC.
What is the InChIKey of 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(4-methylphenyl)phenyl]ethanol?
The InChIKey is KVRIOBMGNXKJCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO5/c1-15-4-6-16(7-5-15)17-8-10-18(11-9-17)21(25)12-19-13-22(28-2)23(29-3)14-20(19)24(26)27/h4-11,13-14,21,25H,12H2,1-3H3.
What are the key properties of 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(4-methylphenyl)phenyl]ethanol?
2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(4-methylphenyl)phenyl]ethanol has a molecular weight of 393.44 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dimethoxy-2-nitrophenyl)-1-[4-(4-methylphenyl)phenyl]ethanol is sourced from PubChem (CID 127028234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).