9-[2-(2,4-dinitrophenoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

C25H20N2O8 — CID 126083156

IUPAC9-[2-(2,4-dinitrophenoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESO=C1CCCC2=C1C(c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1=C(CCCC1=O)O2
InChIInChI=1S/C25H20N2O8/c28-17-6-3-9-21-24(17)23(25-18(29)7-4-10-22(25)35-21)15-5-1-2-8-19(15)34-20-12-11-14(26(30)31)13-16(20)27(32)33/h1-2,5,8,11-13,23H,3-4,6-7,9-10H2
InChIKeyCHDURPURUWIESC-UHFFFAOYSA-N
MW476.44 g/mol
LogP5.42
Rot. Bonds5

About 9-[2-(2,4-dinitrophenoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione

9-[2-(2,4-dinitrophenoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (PubChem CID 126083156) has the molecular formula C25H20N2O8 and a molecular weight of 476.44 g/mol. Its IUPAC name is 9-[2-(2,4-dinitrophenoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.

Molecular Properties

Compound Name9-[2-(2,4-dinitrophenoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
PubChem CID126083156
Molecular FormulaC25H20N2O8
Molecular Weight476.44 g/mol
Exact Mass476.12
IUPAC Name9-[2-(2,4-dinitrophenoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
SMILESO=C1CCCC2=C1C(c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1=C(CCCC1=O)O2
InChIInChI=1S/C25H20N2O8/c28-17-6-3-9-21-24(17)23(25-18(29)7-4-10-22(25)35-21)15-5-1-2-8-19(15)34-20-12-11-14(26(30)31)13-16(20)27(32)33/h1-2,5,8,11-13,23H,3-4,6-7,9-10H2
InChIKeyCHDURPURUWIESC-UHFFFAOYSA-N
XLogP5.42
TPSA138.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.44
LogP ≤ 55.42
H-Bond Donors ≤ 50
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'}

Analyze 9-[2-(2,4-dinitrophenoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione with MolForge

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Related Compounds

9-[3-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 126084114
9-[4-(2,4-dinitrophenoxy)phenyl]-2,3,4,5,6,7,9,10-octahydroacridine-1,8-dione
CID 126084134
9-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126084883
9-[3-chloro-4-(2,4-dinitrophenoxy)phenyl]-3,3,6,6-tetramethyl-4,5,7,9-tetrahydro-2H-xanthene-1,8-dione
CID 126094670
1-(2-fluorophenoxy)-2,4-dinitrobenzene
CID 9212888
3-[9-[3-bromo-4-(2,4-dinitrophenoxy)phenyl]-1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-acridin-10-yl]propanoic acid
CID 126084140
3,3,6,6-tetramethyl-9-[2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl]-2,4,5,7,9,10-hexahydroacridine-1,8-dione
CID 126088996
3-(2,4-dinitrophenoxy)benzene-1,2-diol
CID 174671523
4-[[2-(1,8-dioxo-3,4,5,6,7,9-hexahydro-2H-xanthen-9-yl)phenoxy]methyl]benzoic acid
CID 1293332
9-[2-(trifluoromethyl)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione
CID 1034646
1,4-bis(2,4-dinitrophenoxy)-2,3-dimethylbenzene
CID 141163009
6,8-dimethoxy-9-(3-nitrophenyl)-2,3,4,9-tetrahydroxanthen-1-one
CID 132574975

Frequently Asked Questions

What is the IUPAC name of 9-[2-(2,4-dinitrophenoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The IUPAC name of 9-[2-(2,4-dinitrophenoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione (CID 126083156) is 9-[2-(2,4-dinitrophenoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione.
What is the SMILES notation for 9-[2-(2,4-dinitrophenoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The canonical SMILES for 9-[2-(2,4-dinitrophenoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is O=C1CCCC2=C1C(c1ccccc1Oc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C1=C(CCCC1=O)O2.
What is the InChIKey of 9-[2-(2,4-dinitrophenoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
The InChIKey is CHDURPURUWIESC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N2O8/c28-17-6-3-9-21-24(17)23(25-18(29)7-4-10-22(25)35-21)15-5-1-2-8-19(15)34-20-12-11-14(26(30)31)13-16(20)27(32)33/h1-2,5,8,11-13,23H,3-4,6-7,9-10H2.
What are the key properties of 9-[2-(2,4-dinitrophenoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione?
9-[2-(2,4-dinitrophenoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione has a molecular weight of 476.44 g/mol, XLogP of 5.42, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[2-(2,4-dinitrophenoxy)phenyl]-3,4,5,6,7,9-hexahydro-2H-xanthene-1,8-dione is sourced from PubChem (CID 126083156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).