3,5-diethoxy-1-fluoro-4-phenylcyclohexa-2,5-diene-1-carbaldehyde

C17H19FO3 — CID 87696214

IUPAC3,5-diethoxy-1-fluoro-4-phenylcyclohexa-2,5-diene-1-carbaldehyde
SMILESCCOC1=CC(F)(C=O)C=C(OCC)C1c1ccccc1
InChIInChI=1S/C17H19FO3/c1-3-20-14-10-17(18,12-19)11-15(21-4-2)16(14)13-8-6-5-7-9-13/h5-12,16H,3-4H2,1-2H3
InChIKeyYVXVEZDRUUXSMX-UHFFFAOYSA-N
MW290.33 g/mol
LogP3.53
Rot. Bonds6

About 3,5-diethoxy-1-fluoro-4-phenylcyclohexa-2,5-diene-1-carbaldehyde

3,5-diethoxy-1-fluoro-4-phenylcyclohexa-2,5-diene-1-carbaldehyde (PubChem CID 87696214) has the molecular formula C17H19FO3 and a molecular weight of 290.33 g/mol. Its IUPAC name is 3,5-diethoxy-1-fluoro-4-phenylcyclohexa-2,5-diene-1-carbaldehyde.

Molecular Properties

Compound Name3,5-diethoxy-1-fluoro-4-phenylcyclohexa-2,5-diene-1-carbaldehyde
PubChem CID87696214
Molecular FormulaC17H19FO3
Molecular Weight290.33 g/mol
Exact Mass290.13
IUPAC Name3,5-diethoxy-1-fluoro-4-phenylcyclohexa-2,5-diene-1-carbaldehyde
SMILESCCOC1=CC(F)(C=O)C=C(OCC)C1c1ccccc1
InChIInChI=1S/C17H19FO3/c1-3-20-14-10-17(18,12-19)11-15(21-4-2)16(14)13-8-6-5-7-9-13/h5-12,16H,3-4H2,1-2H3
InChIKeyYVXVEZDRUUXSMX-UHFFFAOYSA-N
XLogP3.53
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diethoxy-1-fluoro-4-phenylcyclohexa-2,5-diene-1-carbaldehyde?
The IUPAC name of 3,5-diethoxy-1-fluoro-4-phenylcyclohexa-2,5-diene-1-carbaldehyde (CID 87696214) is 3,5-diethoxy-1-fluoro-4-phenylcyclohexa-2,5-diene-1-carbaldehyde.
What is the SMILES notation for 3,5-diethoxy-1-fluoro-4-phenylcyclohexa-2,5-diene-1-carbaldehyde?
The canonical SMILES for 3,5-diethoxy-1-fluoro-4-phenylcyclohexa-2,5-diene-1-carbaldehyde is CCOC1=CC(F)(C=O)C=C(OCC)C1c1ccccc1.
What is the InChIKey of 3,5-diethoxy-1-fluoro-4-phenylcyclohexa-2,5-diene-1-carbaldehyde?
The InChIKey is YVXVEZDRUUXSMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FO3/c1-3-20-14-10-17(18,12-19)11-15(21-4-2)16(14)13-8-6-5-7-9-13/h5-12,16H,3-4H2,1-2H3.
What are the key properties of 3,5-diethoxy-1-fluoro-4-phenylcyclohexa-2,5-diene-1-carbaldehyde?
3,5-diethoxy-1-fluoro-4-phenylcyclohexa-2,5-diene-1-carbaldehyde has a molecular weight of 290.33 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethoxy-1-fluoro-4-phenylcyclohexa-2,5-diene-1-carbaldehyde is sourced from PubChem (CID 87696214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).