4-[5-[[2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-yl]-dimethoxymethyl]-7-nitro-1-benzofuran-2-yl]phenol

C31H22N2O10 — CID 169306333

IUPAC4-[5-[[2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-yl]-dimethoxymethyl]-7-nitro-1-benzofuran-2-yl]phenol
SMILESCOC(OC)(c1cc([N+](=O)[O-])c2oc(-c3ccc(O)cc3)cc2c1)c1cc([N+](=O)[O-])c2oc(-c3ccc(O)cc3)cc2c1
InChIInChI=1S/C31H22N2O10/c1-40-31(41-2,21-11-19-13-27(17-3-7-23(34)8-4-17)42-29(19)25(15-21)32(36)37)22-12-20-14-28(18-5-9-24(35)10-6-18)43-30(20)26(16-22)33(38)39/h3-16,34-35H,1-2H3
InChIKeyCDKQXFIHEDAQGS-UHFFFAOYSA-N
MW582.52 g/mol
LogP7.23
Rot. Bonds8

About 4-[5-[[2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-yl]-dimethoxymethyl]-7-nitro-1-benzofuran-2-yl]phenol

4-[5-[[2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-yl]-dimethoxymethyl]-7-nitro-1-benzofuran-2-yl]phenol (PubChem CID 169306333) has the molecular formula C31H22N2O10 and a molecular weight of 582.52 g/mol. Its IUPAC name is 4-[5-[[2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-yl]-dimethoxymethyl]-7-nitro-1-benzofuran-2-yl]phenol.

Molecular Properties

Compound Name4-[5-[[2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-yl]-dimethoxymethyl]-7-nitro-1-benzofuran-2-yl]phenol
PubChem CID169306333
Molecular FormulaC31H22N2O10
Molecular Weight582.52 g/mol
Exact Mass582.13
IUPAC Name4-[5-[[2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-yl]-dimethoxymethyl]-7-nitro-1-benzofuran-2-yl]phenol
SMILESCOC(OC)(c1cc([N+](=O)[O-])c2oc(-c3ccc(O)cc3)cc2c1)c1cc([N+](=O)[O-])c2oc(-c3ccc(O)cc3)cc2c1
InChIInChI=1S/C31H22N2O10/c1-40-31(41-2,21-11-19-13-27(17-3-7-23(34)8-4-17)42-29(19)25(15-21)32(36)37)22-12-20-14-28(18-5-9-24(35)10-6-18)43-30(20)26(16-22)33(38)39/h3-16,34-35H,1-2H3
InChIKeyCDKQXFIHEDAQGS-UHFFFAOYSA-N
XLogP7.23
TPSA171.48 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.52
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 178854155
CID 178854155
CID 168339524
CID 168339524
CID 10192891
CID 10192891
CID 10788310
CID 10788310
CID 44250968
CID 44250968
CID 53719589
CID 53719589
CID 54286895
CID 54286895
CID 58723403
CID 58723403
CID 70196822
CID 70196822
CID 130271914
CID 130271914
CID 142256358
CID 142256358
CID 142632691
CID 142632691

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-yl]-dimethoxymethyl]-7-nitro-1-benzofuran-2-yl]phenol?
The IUPAC name of 4-[5-[[2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-yl]-dimethoxymethyl]-7-nitro-1-benzofuran-2-yl]phenol (CID 169306333) is 4-[5-[[2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-yl]-dimethoxymethyl]-7-nitro-1-benzofuran-2-yl]phenol.
What is the SMILES notation for 4-[5-[[2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-yl]-dimethoxymethyl]-7-nitro-1-benzofuran-2-yl]phenol?
The canonical SMILES for 4-[5-[[2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-yl]-dimethoxymethyl]-7-nitro-1-benzofuran-2-yl]phenol is COC(OC)(c1cc([N+](=O)[O-])c2oc(-c3ccc(O)cc3)cc2c1)c1cc([N+](=O)[O-])c2oc(-c3ccc(O)cc3)cc2c1.
What is the InChIKey of 4-[5-[[2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-yl]-dimethoxymethyl]-7-nitro-1-benzofuran-2-yl]phenol?
The InChIKey is CDKQXFIHEDAQGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N2O10/c1-40-31(41-2,21-11-19-13-27(17-3-7-23(34)8-4-17)42-29(19)25(15-21)32(36)37)22-12-20-14-28(18-5-9-24(35)10-6-18)43-30(20)26(16-22)33(38)39/h3-16,34-35H,1-2H3.
What are the key properties of 4-[5-[[2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-yl]-dimethoxymethyl]-7-nitro-1-benzofuran-2-yl]phenol?
4-[5-[[2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-yl]-dimethoxymethyl]-7-nitro-1-benzofuran-2-yl]phenol has a molecular weight of 582.52 g/mol, XLogP of 7.23, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[2-(4-hydroxyphenyl)-7-nitro-1-benzofuran-5-yl]-dimethoxymethyl]-7-nitro-1-benzofuran-2-yl]phenol is sourced from PubChem (CID 169306333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).