3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylbenzaldehyde

C20H23FO3 — CID 23352439

IUPAC3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylbenzaldehyde
SMILESCCOc1cc(C(C)C)c(C=O)c(-c2ccc(F)cc2)c1OCC
InChIInChI=1S/C20H23FO3/c1-5-23-18-11-16(13(3)4)17(12-22)19(20(18)24-6-2)14-7-9-15(21)10-8-14/h7-13H,5-6H2,1-4H3
InChIKeyKNSHJZWLDLNEHV-UHFFFAOYSA-N
MW330.40 g/mol
LogP5.23
Rot. Bonds7

About 3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylbenzaldehyde

3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylbenzaldehyde (PubChem CID 23352439) has the molecular formula C20H23FO3 and a molecular weight of 330.40 g/mol. Its IUPAC name is 3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylbenzaldehyde.

Molecular Properties

Compound Name3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylbenzaldehyde
PubChem CID23352439
Molecular FormulaC20H23FO3
Molecular Weight330.40 g/mol
Exact Mass330.16
IUPAC Name3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylbenzaldehyde
SMILESCCOc1cc(C(C)C)c(C=O)c(-c2ccc(F)cc2)c1OCC
InChIInChI=1S/C20H23FO3/c1-5-23-18-11-16(13(3)4)17(12-22)19(20(18)24-6-2)14-7-9-15(21)10-8-14/h7-13H,5-6H2,1-4H3
InChIKeyKNSHJZWLDLNEHV-UHFFFAOYSA-N
XLogP5.23
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.40
LogP ≤ 55.23
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 3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylbenzaldehyde?
The IUPAC name of 3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylbenzaldehyde (CID 23352439) is 3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylbenzaldehyde.
What is the SMILES notation for 3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylbenzaldehyde?
The canonical SMILES for 3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylbenzaldehyde is CCOc1cc(C(C)C)c(C=O)c(-c2ccc(F)cc2)c1OCC.
What is the InChIKey of 3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylbenzaldehyde?
The InChIKey is KNSHJZWLDLNEHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO3/c1-5-23-18-11-16(13(3)4)17(12-22)19(20(18)24-6-2)14-7-9-15(21)10-8-14/h7-13H,5-6H2,1-4H3.
What are the key properties of 3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylbenzaldehyde?
3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylbenzaldehyde has a molecular weight of 330.40 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylbenzaldehyde is sourced from PubChem (CID 23352439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).