4-[4-(6-nitrocyclohexa-2,4-dien-1-yl)oxybutoxy]furo[3,2-g]chromen-7-one

C21H19NO7 — CID 89168174

IUPAC4-[4-(6-nitrocyclohexa-2,4-dien-1-yl)oxybutoxy]furo[3,2-g]chromen-7-one
SMILESO=c1ccc2c(OCCCCOC3C=CC=CC3[N+](=O)[O-])c3ccoc3cc2o1
InChIInChI=1S/C21H19NO7/c23-20-8-7-14-19(29-20)13-18-15(9-12-27-18)21(14)28-11-4-3-10-26-17-6-2-1-5-16(17)22(24)25/h1-2,5-9,12-13,16-17H,3-4,10-11H2
InChIKeyDEPPYZVSBJBWPA-UHFFFAOYSA-N
MW397.38 g/mol
LogP3.85
Rot. Bonds8

About 4-[4-(6-nitrocyclohexa-2,4-dien-1-yl)oxybutoxy]furo[3,2-g]chromen-7-one

4-[4-(6-nitrocyclohexa-2,4-dien-1-yl)oxybutoxy]furo[3,2-g]chromen-7-one (PubChem CID 89168174) has the molecular formula C21H19NO7 and a molecular weight of 397.38 g/mol. Its IUPAC name is 4-[4-(6-nitrocyclohexa-2,4-dien-1-yl)oxybutoxy]furo[3,2-g]chromen-7-one.

Molecular Properties

Compound Name4-[4-(6-nitrocyclohexa-2,4-dien-1-yl)oxybutoxy]furo[3,2-g]chromen-7-one
PubChem CID89168174
Molecular FormulaC21H19NO7
Molecular Weight397.38 g/mol
Exact Mass397.12
IUPAC Name4-[4-(6-nitrocyclohexa-2,4-dien-1-yl)oxybutoxy]furo[3,2-g]chromen-7-one
SMILESO=c1ccc2c(OCCCCOC3C=CC=CC3[N+](=O)[O-])c3ccoc3cc2o1
InChIInChI=1S/C21H19NO7/c23-20-8-7-14-19(29-20)13-18-15(9-12-27-18)21(14)28-11-4-3-10-26-17-6-2-1-5-16(17)22(24)25/h1-2,5-9,12-13,16-17H,3-4,10-11H2
InChIKeyDEPPYZVSBJBWPA-UHFFFAOYSA-N
XLogP3.85
TPSA104.95 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[4-(6-nitrocyclohexa-2,4-dien-1-yl)oxybutoxy]furo[3,2-g]chromen-7-one?
The IUPAC name of 4-[4-(6-nitrocyclohexa-2,4-dien-1-yl)oxybutoxy]furo[3,2-g]chromen-7-one (CID 89168174) is 4-[4-(6-nitrocyclohexa-2,4-dien-1-yl)oxybutoxy]furo[3,2-g]chromen-7-one.
What is the SMILES notation for 4-[4-(6-nitrocyclohexa-2,4-dien-1-yl)oxybutoxy]furo[3,2-g]chromen-7-one?
The canonical SMILES for 4-[4-(6-nitrocyclohexa-2,4-dien-1-yl)oxybutoxy]furo[3,2-g]chromen-7-one is O=c1ccc2c(OCCCCOC3C=CC=CC3[N+](=O)[O-])c3ccoc3cc2o1.
What is the InChIKey of 4-[4-(6-nitrocyclohexa-2,4-dien-1-yl)oxybutoxy]furo[3,2-g]chromen-7-one?
The InChIKey is DEPPYZVSBJBWPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO7/c23-20-8-7-14-19(29-20)13-18-15(9-12-27-18)21(14)28-11-4-3-10-26-17-6-2-1-5-16(17)22(24)25/h1-2,5-9,12-13,16-17H,3-4,10-11H2.
What are the key properties of 4-[4-(6-nitrocyclohexa-2,4-dien-1-yl)oxybutoxy]furo[3,2-g]chromen-7-one?
4-[4-(6-nitrocyclohexa-2,4-dien-1-yl)oxybutoxy]furo[3,2-g]chromen-7-one has a molecular weight of 397.38 g/mol, XLogP of 3.85, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-nitrocyclohexa-2,4-dien-1-yl)oxybutoxy]furo[3,2-g]chromen-7-one is sourced from PubChem (CID 89168174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).