3,5-diethoxy-4-(4-fluorophenyl)-2-iodobenzaldehyde

C17H16FIO3 — CID 90423072

IUPAC3,5-diethoxy-4-(4-fluorophenyl)-2-iodobenzaldehyde
SMILESCCOc1cc(C=O)c(I)c(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C17H16FIO3/c1-3-21-14-9-12(10-20)16(19)17(22-4-2)15(14)11-5-7-13(18)8-6-11/h5-10H,3-4H2,1-2H3
InChIKeyAAFAXYMBGJZYMZ-UHFFFAOYSA-N
MW414.21 g/mol
LogP4.71
Rot. Bonds6

About 3,5-diethoxy-4-(4-fluorophenyl)-2-iodobenzaldehyde

3,5-diethoxy-4-(4-fluorophenyl)-2-iodobenzaldehyde (PubChem CID 90423072) has the molecular formula C17H16FIO3 and a molecular weight of 414.21 g/mol. Its IUPAC name is 3,5-diethoxy-4-(4-fluorophenyl)-2-iodobenzaldehyde.

Molecular Properties

Compound Name3,5-diethoxy-4-(4-fluorophenyl)-2-iodobenzaldehyde
PubChem CID90423072
Molecular FormulaC17H16FIO3
Molecular Weight414.21 g/mol
Exact Mass414.01
IUPAC Name3,5-diethoxy-4-(4-fluorophenyl)-2-iodobenzaldehyde
SMILESCCOc1cc(C=O)c(I)c(OCC)c1-c1ccc(F)cc1
InChIInChI=1S/C17H16FIO3/c1-3-21-14-9-12(10-20)16(19)17(22-4-2)15(14)11-5-7-13(18)8-6-11/h5-10H,3-4H2,1-2H3
InChIKeyAAFAXYMBGJZYMZ-UHFFFAOYSA-N
XLogP4.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.21
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-ethoxy-4-(4-fluorophenyl)benzaldehyde
CID 90423669
3,4-diethoxy-2-(4-fluorophenyl)-6-propan-2-ylbenzaldehyde
CID 23352439
2,3-diethoxy-5-iodobenzaldehyde
CID 100582153
2-ethoxy-4-fluoro-5-iodobenzaldehyde
CID 131313075
4-ethoxy-2,3-difluorobenzaldehyde
CID 14495625
2-(difluoromethoxy)-5-ethoxyterephthalaldehyde
CID 171026041
3-(2-ethoxy-5-fluorophenyl)prop-2-enal
CID 169459314
3,4-diethoxy-2-fluoro-6-formylbenzonitrile
CID 23093710
2-chloro-3-ethoxy-5-fluorobenzaldehyde
CID 171005753
bicyclo[3.1.0]hexa-1(6),2,4-triene;2-chloro-3-ethoxybenzaldehyde
CID 87224592
2-ethoxybenzaldehyde;hydrofluoride
CID 157329385
6-(diethylamino)-5-ethoxy-2-(4-fluorophenyl)-1-benzofuran-3-carboxylic acid
CID 142773431

Frequently Asked Questions

What is the IUPAC name of 3,5-diethoxy-4-(4-fluorophenyl)-2-iodobenzaldehyde?
The IUPAC name of 3,5-diethoxy-4-(4-fluorophenyl)-2-iodobenzaldehyde (CID 90423072) is 3,5-diethoxy-4-(4-fluorophenyl)-2-iodobenzaldehyde.
What is the SMILES notation for 3,5-diethoxy-4-(4-fluorophenyl)-2-iodobenzaldehyde?
The canonical SMILES for 3,5-diethoxy-4-(4-fluorophenyl)-2-iodobenzaldehyde is CCOc1cc(C=O)c(I)c(OCC)c1-c1ccc(F)cc1.
What is the InChIKey of 3,5-diethoxy-4-(4-fluorophenyl)-2-iodobenzaldehyde?
The InChIKey is AAFAXYMBGJZYMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FIO3/c1-3-21-14-9-12(10-20)16(19)17(22-4-2)15(14)11-5-7-13(18)8-6-11/h5-10H,3-4H2,1-2H3.
What are the key properties of 3,5-diethoxy-4-(4-fluorophenyl)-2-iodobenzaldehyde?
3,5-diethoxy-4-(4-fluorophenyl)-2-iodobenzaldehyde has a molecular weight of 414.21 g/mol, XLogP of 4.71, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diethoxy-4-(4-fluorophenyl)-2-iodobenzaldehyde is sourced from PubChem (CID 90423072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).