ethane;4-[3-(4-fluorocyclohepta-1,3-dien-1-yl)oxypropoxy]furo[3,2-g]chromen-7-one

C23H25FO5 — CID 143214032

IUPACethane;4-[3-(4-fluorocyclohepta-1,3-dien-1-yl)oxypropoxy]furo[3,2-g]chromen-7-one
SMILESCC.O=c1ccc2c(OCCCOC3=CC=C(F)CCC3)c3ccoc3cc2o1
InChIInChI=1S/C21H19FO5.C2H6/c22-14-3-1-4-15(6-5-14)24-10-2-11-26-21-16-7-8-20(23)27-19(16)13-18-17(21)9-12-25-18;1-2/h5-9,12-13H,1-4,10-11H2;1-2H3
InChIKeyPWJISAMMMNDRDL-UHFFFAOYSA-N
MW400.45 g/mol
LogP6.27
Rot. Bonds6

About ethane;4-[3-(4-fluorocyclohepta-1,3-dien-1-yl)oxypropoxy]furo[3,2-g]chromen-7-one

ethane;4-[3-(4-fluorocyclohepta-1,3-dien-1-yl)oxypropoxy]furo[3,2-g]chromen-7-one (PubChem CID 143214032) has the molecular formula C23H25FO5 and a molecular weight of 400.45 g/mol. Its IUPAC name is ethane;4-[3-(4-fluorocyclohepta-1,3-dien-1-yl)oxypropoxy]furo[3,2-g]chromen-7-one.

Molecular Properties

Compound Nameethane;4-[3-(4-fluorocyclohepta-1,3-dien-1-yl)oxypropoxy]furo[3,2-g]chromen-7-one
PubChem CID143214032
Molecular FormulaC23H25FO5
Molecular Weight400.45 g/mol
Exact Mass400.17
IUPAC Nameethane;4-[3-(4-fluorocyclohepta-1,3-dien-1-yl)oxypropoxy]furo[3,2-g]chromen-7-one
SMILESCC.O=c1ccc2c(OCCCOC3=CC=C(F)CCC3)c3ccoc3cc2o1
InChIInChI=1S/C21H19FO5.C2H6/c22-14-3-1-4-15(6-5-14)24-10-2-11-26-21-16-7-8-20(23)27-19(16)13-18-17(21)9-12-25-18;1-2/h5-9,12-13H,1-4,10-11H2;1-2H3
InChIKeyPWJISAMMMNDRDL-UHFFFAOYSA-N
XLogP6.27
TPSA61.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.45
LogP ≤ 56.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethane;4-[3-(4-fluorocyclohepta-1,3-dien-1-yl)oxypropoxy]furo[3,2-g]chromen-7-one?
The IUPAC name of ethane;4-[3-(4-fluorocyclohepta-1,3-dien-1-yl)oxypropoxy]furo[3,2-g]chromen-7-one (CID 143214032) is ethane;4-[3-(4-fluorocyclohepta-1,3-dien-1-yl)oxypropoxy]furo[3,2-g]chromen-7-one.
What is the SMILES notation for ethane;4-[3-(4-fluorocyclohepta-1,3-dien-1-yl)oxypropoxy]furo[3,2-g]chromen-7-one?
The canonical SMILES for ethane;4-[3-(4-fluorocyclohepta-1,3-dien-1-yl)oxypropoxy]furo[3,2-g]chromen-7-one is CC.O=c1ccc2c(OCCCOC3=CC=C(F)CCC3)c3ccoc3cc2o1.
What is the InChIKey of ethane;4-[3-(4-fluorocyclohepta-1,3-dien-1-yl)oxypropoxy]furo[3,2-g]chromen-7-one?
The InChIKey is PWJISAMMMNDRDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FO5.C2H6/c22-14-3-1-4-15(6-5-14)24-10-2-11-26-21-16-7-8-20(23)27-19(16)13-18-17(21)9-12-25-18;1-2/h5-9,12-13H,1-4,10-11H2;1-2H3.
What are the key properties of ethane;4-[3-(4-fluorocyclohepta-1,3-dien-1-yl)oxypropoxy]furo[3,2-g]chromen-7-one?
ethane;4-[3-(4-fluorocyclohepta-1,3-dien-1-yl)oxypropoxy]furo[3,2-g]chromen-7-one has a molecular weight of 400.45 g/mol, XLogP of 6.27, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-[3-(4-fluorocyclohepta-1,3-dien-1-yl)oxypropoxy]furo[3,2-g]chromen-7-one is sourced from PubChem (CID 143214032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).