4-[1-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-naphthalen-1-ylethyl]-2-methoxy-6-nitrophenol

C26H22N2O8 — CID 139934173

IUPAC4-[1-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-naphthalen-1-ylethyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc(C(C)(c2cc(OC)c(O)c([N+](=O)[O-])c2)c2cccc3ccccc23)cc([N+](=O)[O-])c1O
InChIInChI=1S/C26H22N2O8/c1-26(19-10-6-8-15-7-4-5-9-18(15)19,16-11-20(27(31)32)24(29)22(13-16)35-2)17-12-21(28(33)34)25(30)23(14-17)36-3/h4-14,29-30H,1-3H3
InChIKeyUJOJKDKMFFKZGY-UHFFFAOYSA-N
MW490.47 g/mol
LogP5.44
Rot. Bonds7

About 4-[1-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-naphthalen-1-ylethyl]-2-methoxy-6-nitrophenol

4-[1-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-naphthalen-1-ylethyl]-2-methoxy-6-nitrophenol (PubChem CID 139934173) has the molecular formula C26H22N2O8 and a molecular weight of 490.47 g/mol. Its IUPAC name is 4-[1-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-naphthalen-1-ylethyl]-2-methoxy-6-nitrophenol.

Molecular Properties

Compound Name4-[1-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-naphthalen-1-ylethyl]-2-methoxy-6-nitrophenol
PubChem CID139934173
Molecular FormulaC26H22N2O8
Molecular Weight490.47 g/mol
Exact Mass490.14
IUPAC Name4-[1-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-naphthalen-1-ylethyl]-2-methoxy-6-nitrophenol
SMILESCOc1cc(C(C)(c2cc(OC)c(O)c([N+](=O)[O-])c2)c2cccc3ccccc23)cc([N+](=O)[O-])c1O
InChIInChI=1S/C26H22N2O8/c1-26(19-10-6-8-15-7-4-5-9-18(15)19,16-11-20(27(31)32)24(29)22(13-16)35-2)17-12-21(28(33)34)25(30)23(14-17)36-3/h4-14,29-30H,1-3H3
InChIKeyUJOJKDKMFFKZGY-UHFFFAOYSA-N
XLogP5.44
TPSA145.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.47
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-naphthalen-1-ylethyl]-2-methoxy-6-nitrophenol?
The IUPAC name of 4-[1-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-naphthalen-1-ylethyl]-2-methoxy-6-nitrophenol (CID 139934173) is 4-[1-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-naphthalen-1-ylethyl]-2-methoxy-6-nitrophenol.
What is the SMILES notation for 4-[1-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-naphthalen-1-ylethyl]-2-methoxy-6-nitrophenol?
The canonical SMILES for 4-[1-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-naphthalen-1-ylethyl]-2-methoxy-6-nitrophenol is COc1cc(C(C)(c2cc(OC)c(O)c([N+](=O)[O-])c2)c2cccc3ccccc23)cc([N+](=O)[O-])c1O.
What is the InChIKey of 4-[1-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-naphthalen-1-ylethyl]-2-methoxy-6-nitrophenol?
The InChIKey is UJOJKDKMFFKZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N2O8/c1-26(19-10-6-8-15-7-4-5-9-18(15)19,16-11-20(27(31)32)24(29)22(13-16)35-2)17-12-21(28(33)34)25(30)23(14-17)36-3/h4-14,29-30H,1-3H3.
What are the key properties of 4-[1-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-naphthalen-1-ylethyl]-2-methoxy-6-nitrophenol?
4-[1-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-naphthalen-1-ylethyl]-2-methoxy-6-nitrophenol has a molecular weight of 490.47 g/mol, XLogP of 5.44, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-hydroxy-3-methoxy-5-nitrophenyl)-1-naphthalen-1-ylethyl]-2-methoxy-6-nitrophenol is sourced from PubChem (CID 139934173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).