7-(4-nitrophenyl)-7,9,10,11-tetrahydrochromeno[3,2-c]chromene-6,8-dione

C22H15NO6 — CID 57380802

IUPAC7-(4-nitrophenyl)-7,9,10,11-tetrahydrochromeno[3,2-c]chromene-6,8-dione
SMILESO=C1CCCC2=C1C(c1ccc([N+](=O)[O-])cc1)c1c(c3ccccc3oc1=O)O2
InChIInChI=1S/C22H15NO6/c24-15-5-3-7-17-19(15)18(12-8-10-13(11-9-12)23(26)27)20-21(28-17)14-4-1-2-6-16(14)29-22(20)25/h1-2,4,6,8-11,18H,3,5,7H2
InChIKeyJLRYTXOEHBALQB-UHFFFAOYSA-N
MW389.36 g/mol
LogP4.23
Rot. Bonds2

About 7-(4-nitrophenyl)-7,9,10,11-tetrahydrochromeno[3,2-c]chromene-6,8-dione

7-(4-nitrophenyl)-7,9,10,11-tetrahydrochromeno[3,2-c]chromene-6,8-dione (PubChem CID 57380802) has the molecular formula C22H15NO6 and a molecular weight of 389.36 g/mol. Its IUPAC name is 7-(4-nitrophenyl)-7,9,10,11-tetrahydrochromeno[3,2-c]chromene-6,8-dione.

Molecular Properties

Compound Name7-(4-nitrophenyl)-7,9,10,11-tetrahydrochromeno[3,2-c]chromene-6,8-dione
PubChem CID57380802
Molecular FormulaC22H15NO6
Molecular Weight389.36 g/mol
Exact Mass389.09
IUPAC Name7-(4-nitrophenyl)-7,9,10,11-tetrahydrochromeno[3,2-c]chromene-6,8-dione
SMILESO=C1CCCC2=C1C(c1ccc([N+](=O)[O-])cc1)c1c(c3ccccc3oc1=O)O2
InChIInChI=1S/C22H15NO6/c24-15-5-3-7-17-19(15)18(12-8-10-13(11-9-12)23(26)27)20-21(28-17)14-4-1-2-6-16(14)29-22(20)25/h1-2,4,6,8-11,18H,3,5,7H2
InChIKeyJLRYTXOEHBALQB-UHFFFAOYSA-N
XLogP4.23
TPSA99.65 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.36
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}, {'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 7-(4-nitrophenyl)-7,9,10,11-tetrahydrochromeno[3,2-c]chromene-6,8-dione?
The IUPAC name of 7-(4-nitrophenyl)-7,9,10,11-tetrahydrochromeno[3,2-c]chromene-6,8-dione (CID 57380802) is 7-(4-nitrophenyl)-7,9,10,11-tetrahydrochromeno[3,2-c]chromene-6,8-dione.
What is the SMILES notation for 7-(4-nitrophenyl)-7,9,10,11-tetrahydrochromeno[3,2-c]chromene-6,8-dione?
The canonical SMILES for 7-(4-nitrophenyl)-7,9,10,11-tetrahydrochromeno[3,2-c]chromene-6,8-dione is O=C1CCCC2=C1C(c1ccc([N+](=O)[O-])cc1)c1c(c3ccccc3oc1=O)O2.
What is the InChIKey of 7-(4-nitrophenyl)-7,9,10,11-tetrahydrochromeno[3,2-c]chromene-6,8-dione?
The InChIKey is JLRYTXOEHBALQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO6/c24-15-5-3-7-17-19(15)18(12-8-10-13(11-9-12)23(26)27)20-21(28-17)14-4-1-2-6-16(14)29-22(20)25/h1-2,4,6,8-11,18H,3,5,7H2.
What are the key properties of 7-(4-nitrophenyl)-7,9,10,11-tetrahydrochromeno[3,2-c]chromene-6,8-dione?
7-(4-nitrophenyl)-7,9,10,11-tetrahydrochromeno[3,2-c]chromene-6,8-dione has a molecular weight of 389.36 g/mol, XLogP of 4.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-nitrophenyl)-7,9,10,11-tetrahydrochromeno[3,2-c]chromene-6,8-dione is sourced from PubChem (CID 57380802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).