5-butoxy-6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-oxopyran-2-carbaldehyde

C22H19FO6 — CID 118247992

IUPAC5-butoxy-6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-oxopyran-2-carbaldehyde
SMILESCCCCOc1c(C(=O)c2ccc(Cc3ccc(F)cc3)o2)oc(C=O)cc1=O
InChIInChI=1S/C22H19FO6/c1-2-3-10-27-21-18(25)12-17(13-24)29-22(21)20(26)19-9-8-16(28-19)11-14-4-6-15(23)7-5-14/h4-9,12-13H,2-3,10-11H2,1H3
InChIKeyZUJBPTMLYFQHMU-UHFFFAOYSA-N
MW398.39 g/mol
LogP4.19
Rot. Bonds9

About 5-butoxy-6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-oxopyran-2-carbaldehyde

5-butoxy-6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-oxopyran-2-carbaldehyde (PubChem CID 118247992) has the molecular formula C22H19FO6 and a molecular weight of 398.39 g/mol. Its IUPAC name is 5-butoxy-6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-oxopyran-2-carbaldehyde.

Molecular Properties

Compound Name5-butoxy-6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-oxopyran-2-carbaldehyde
PubChem CID118247992
Molecular FormulaC22H19FO6
Molecular Weight398.39 g/mol
Exact Mass398.12
IUPAC Name5-butoxy-6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-oxopyran-2-carbaldehyde
SMILESCCCCOc1c(C(=O)c2ccc(Cc3ccc(F)cc3)o2)oc(C=O)cc1=O
InChIInChI=1S/C22H19FO6/c1-2-3-10-27-21-18(25)12-17(13-24)29-22(21)20(26)19-9-8-16(28-19)11-14-4-6-15(23)7-5-14/h4-9,12-13H,2-3,10-11H2,1H3
InChIKeyZUJBPTMLYFQHMU-UHFFFAOYSA-N
XLogP4.19
TPSA86.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-butoxy-6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-oxopyran-2-carbaldehyde?
The IUPAC name of 5-butoxy-6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-oxopyran-2-carbaldehyde (CID 118247992) is 5-butoxy-6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-oxopyran-2-carbaldehyde.
What is the SMILES notation for 5-butoxy-6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-oxopyran-2-carbaldehyde?
The canonical SMILES for 5-butoxy-6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-oxopyran-2-carbaldehyde is CCCCOc1c(C(=O)c2ccc(Cc3ccc(F)cc3)o2)oc(C=O)cc1=O.
What is the InChIKey of 5-butoxy-6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-oxopyran-2-carbaldehyde?
The InChIKey is ZUJBPTMLYFQHMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FO6/c1-2-3-10-27-21-18(25)12-17(13-24)29-22(21)20(26)19-9-8-16(28-19)11-14-4-6-15(23)7-5-14/h4-9,12-13H,2-3,10-11H2,1H3.
What are the key properties of 5-butoxy-6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-oxopyran-2-carbaldehyde?
5-butoxy-6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-oxopyran-2-carbaldehyde has a molecular weight of 398.39 g/mol, XLogP of 4.19, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butoxy-6-[5-[(4-fluorophenyl)methyl]furan-2-carbonyl]-4-oxopyran-2-carbaldehyde is sourced from PubChem (CID 118247992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).