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

C18H19FO3 — CID 23352384

IUPAC2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylbenzaldehyde
SMILESCOc1cc(C(C)C)c(C=O)c(-c2ccc(F)cc2)c1OC
InChIInChI=1S/C18H19FO3/c1-11(2)14-9-16(21-3)18(22-4)17(15(14)10-20)12-5-7-13(19)8-6-12/h5-11H,1-4H3
InChIKeyLTFJGPQLAPQPKC-UHFFFAOYSA-N
MW302.35 g/mol
LogP4.45
Rot. Bonds5

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

2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylbenzaldehyde (PubChem CID 23352384) has the molecular formula C18H19FO3 and a molecular weight of 302.35 g/mol. Its IUPAC name is 2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylbenzaldehyde.

Molecular Properties

Compound Name2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylbenzaldehyde
PubChem CID23352384
Molecular FormulaC18H19FO3
Molecular Weight302.35 g/mol
Exact Mass302.13
IUPAC Name2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylbenzaldehyde
SMILESCOc1cc(C(C)C)c(C=O)c(-c2ccc(F)cc2)c1OC
InChIInChI=1S/C18H19FO3/c1-11(2)14-9-16(21-3)18(22-4)17(15(14)10-20)12-5-7-13(19)8-6-12/h5-11H,1-4H3
InChIKeyLTFJGPQLAPQPKC-UHFFFAOYSA-N
XLogP4.45
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.35
LogP ≤ 54.45
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 2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylbenzaldehyde?
The IUPAC name of 2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylbenzaldehyde (CID 23352384) is 2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylbenzaldehyde.
What is the SMILES notation for 2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylbenzaldehyde?
The canonical SMILES for 2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylbenzaldehyde is COc1cc(C(C)C)c(C=O)c(-c2ccc(F)cc2)c1OC.
What is the InChIKey of 2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylbenzaldehyde?
The InChIKey is LTFJGPQLAPQPKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19FO3/c1-11(2)14-9-16(21-3)18(22-4)17(15(14)10-20)12-5-7-13(19)8-6-12/h5-11H,1-4H3.
What are the key properties of 2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylbenzaldehyde?
2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylbenzaldehyde has a molecular weight of 302.35 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorophenyl)-3,4-dimethoxy-6-propan-2-ylbenzaldehyde is sourced from PubChem (CID 23352384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).