4-[4-(4-hydroxy-3-nitrophenyl)-2,3-dimethoxyphenyl]-2-nitrophenol

C20H16N2O8 — CID 118737870

IUPAC4-[4-(4-hydroxy-3-nitrophenyl)-2,3-dimethoxyphenyl]-2-nitrophenol
SMILESCOc1c(-c2ccc(O)c([N+](=O)[O-])c2)ccc(-c2ccc(O)c([N+](=O)[O-])c2)c1OC
InChIInChI=1S/C20H16N2O8/c1-29-19-13(11-3-7-17(23)15(9-11)21(25)26)5-6-14(20(19)30-2)12-4-8-18(24)16(10-12)22(27)28/h3-10,23-24H,1-2H3
InChIKeyUCRUDILFMPEHCJ-UHFFFAOYSA-N
MW412.35 g/mol
LogP4.27
Rot. Bonds6

About 4-[4-(4-hydroxy-3-nitrophenyl)-2,3-dimethoxyphenyl]-2-nitrophenol

4-[4-(4-hydroxy-3-nitrophenyl)-2,3-dimethoxyphenyl]-2-nitrophenol (PubChem CID 118737870) has the molecular formula C20H16N2O8 and a molecular weight of 412.35 g/mol. Its IUPAC name is 4-[4-(4-hydroxy-3-nitrophenyl)-2,3-dimethoxyphenyl]-2-nitrophenol.

Molecular Properties

Compound Name4-[4-(4-hydroxy-3-nitrophenyl)-2,3-dimethoxyphenyl]-2-nitrophenol
PubChem CID118737870
Molecular FormulaC20H16N2O8
Molecular Weight412.35 g/mol
Exact Mass412.09
IUPAC Name4-[4-(4-hydroxy-3-nitrophenyl)-2,3-dimethoxyphenyl]-2-nitrophenol
SMILESCOc1c(-c2ccc(O)c([N+](=O)[O-])c2)ccc(-c2ccc(O)c([N+](=O)[O-])c2)c1OC
InChIInChI=1S/C20H16N2O8/c1-29-19-13(11-3-7-17(23)15(9-11)21(25)26)5-6-14(20(19)30-2)12-4-8-18(24)16(10-12)22(27)28/h3-10,23-24H,1-2H3
InChIKeyUCRUDILFMPEHCJ-UHFFFAOYSA-N
XLogP4.27
TPSA145.20 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.35
LogP ≤ 54.27
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'}

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Related Compounds

5-Hexyl-2-(2-nitrophenoxy)phenol
CID 44450122
4-Allyl-2-methoxy-1-{2-[2-(4-methyl-2-nitrophenoxy)ethoxy]ethoxy}benzene
CID 2285721
2-[(Z)-2-(3,4-Dimethoxy-5-nitro-phenyl)-vinyl]-naphthalene
CID 11151810
2-[(E)-2-(3,4-dimethoxy-5-nitrophenyl)ethenyl]naphthalene
CID 11290586
(1E,4Z,6E)-5-hydroxy-1,7-bis(4-hydroxy-3-methoxy-5-nitrophenyl)hepta-1,4,6-trien-3-one
CID 90668286
2-(4,5-Dimethoxy-2-nitrophenyl)-1-[4-(3-nitrophenyl)phenyl]ethanol
CID 127029178
4-[4-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]phenyl]-2-nitrophenol
CID 145987174
1,2-dimethoxy-5-[(Z)-2-(4-methoxy-3-nitrophenyl)ethenyl]-3-nitrobenzene
CID 11717446
2-(4-Methoxy-3-prop-2-enylphenyl)-6-nitro-4-prop-2-enylphenol
CID 53392862
17-Nitro-14-oxapentacyclo[20.2.2.210,13.115,19.02,7]nonacosa-1(24),2(7),3,5,10(29),11,13(28),15(27),16,18,22,25-dodecaene-3,16,24-triol
CID 145991609
Phenol, 2-methoxy-6-nitro-4-(2-propenyl)-
CID 12213229
2-(2-Nitrophenoxy)-5-pentyl-phenol
CID 73659188

Frequently Asked Questions

What is the IUPAC name of 4-[4-(4-hydroxy-3-nitrophenyl)-2,3-dimethoxyphenyl]-2-nitrophenol?
The IUPAC name of 4-[4-(4-hydroxy-3-nitrophenyl)-2,3-dimethoxyphenyl]-2-nitrophenol (CID 118737870) is 4-[4-(4-hydroxy-3-nitrophenyl)-2,3-dimethoxyphenyl]-2-nitrophenol.
What is the SMILES notation for 4-[4-(4-hydroxy-3-nitrophenyl)-2,3-dimethoxyphenyl]-2-nitrophenol?
The canonical SMILES for 4-[4-(4-hydroxy-3-nitrophenyl)-2,3-dimethoxyphenyl]-2-nitrophenol is COc1c(-c2ccc(O)c([N+](=O)[O-])c2)ccc(-c2ccc(O)c([N+](=O)[O-])c2)c1OC.
What is the InChIKey of 4-[4-(4-hydroxy-3-nitrophenyl)-2,3-dimethoxyphenyl]-2-nitrophenol?
The InChIKey is UCRUDILFMPEHCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O8/c1-29-19-13(11-3-7-17(23)15(9-11)21(25)26)5-6-14(20(19)30-2)12-4-8-18(24)16(10-12)22(27)28/h3-10,23-24H,1-2H3.
What are the key properties of 4-[4-(4-hydroxy-3-nitrophenyl)-2,3-dimethoxyphenyl]-2-nitrophenol?
4-[4-(4-hydroxy-3-nitrophenyl)-2,3-dimethoxyphenyl]-2-nitrophenol has a molecular weight of 412.35 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(4-hydroxy-3-nitrophenyl)-2,3-dimethoxyphenyl]-2-nitrophenol is sourced from PubChem (CID 118737870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).