2-[(2,4-difluoro-3-methylphenyl)methyl]-5-ethoxybenzaldehyde

C17H16F2O2 — CID 91447744

IUPAC2-[(2,4-difluoro-3-methylphenyl)methyl]-5-ethoxybenzaldehyde
SMILESCCOc1ccc(Cc2ccc(F)c(C)c2F)c(C=O)c1
InChIInChI=1S/C17H16F2O2/c1-3-21-15-6-4-12(14(9-15)10-20)8-13-5-7-16(18)11(2)17(13)19/h4-7,9-10H,3,8H2,1-2H3
InChIKeySIAMOUHSXNLOPM-UHFFFAOYSA-N
MW290.31 g/mol
LogP4.08
Rot. Bonds5

About 2-[(2,4-difluoro-3-methylphenyl)methyl]-5-ethoxybenzaldehyde

2-[(2,4-difluoro-3-methylphenyl)methyl]-5-ethoxybenzaldehyde (PubChem CID 91447744) has the molecular formula C17H16F2O2 and a molecular weight of 290.31 g/mol. Its IUPAC name is 2-[(2,4-difluoro-3-methylphenyl)methyl]-5-ethoxybenzaldehyde.

Molecular Properties

Compound Name2-[(2,4-difluoro-3-methylphenyl)methyl]-5-ethoxybenzaldehyde
PubChem CID91447744
Molecular FormulaC17H16F2O2
Molecular Weight290.31 g/mol
Exact Mass290.11
IUPAC Name2-[(2,4-difluoro-3-methylphenyl)methyl]-5-ethoxybenzaldehyde
SMILESCCOc1ccc(Cc2ccc(F)c(C)c2F)c(C=O)c1
InChIInChI=1S/C17H16F2O2/c1-3-21-15-6-4-12(14(9-15)10-20)8-13-5-7-16(18)11(2)17(13)19/h4-7,9-10H,3,8H2,1-2H3
InChIKeySIAMOUHSXNLOPM-UHFFFAOYSA-N
XLogP4.08
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.31
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-[(2,4-difluoro-3-methylphenyl)methyl]-5-ethoxybenzaldehyde?
The IUPAC name of 2-[(2,4-difluoro-3-methylphenyl)methyl]-5-ethoxybenzaldehyde (CID 91447744) is 2-[(2,4-difluoro-3-methylphenyl)methyl]-5-ethoxybenzaldehyde.
What is the SMILES notation for 2-[(2,4-difluoro-3-methylphenyl)methyl]-5-ethoxybenzaldehyde?
The canonical SMILES for 2-[(2,4-difluoro-3-methylphenyl)methyl]-5-ethoxybenzaldehyde is CCOc1ccc(Cc2ccc(F)c(C)c2F)c(C=O)c1.
What is the InChIKey of 2-[(2,4-difluoro-3-methylphenyl)methyl]-5-ethoxybenzaldehyde?
The InChIKey is SIAMOUHSXNLOPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2O2/c1-3-21-15-6-4-12(14(9-15)10-20)8-13-5-7-16(18)11(2)17(13)19/h4-7,9-10H,3,8H2,1-2H3.
What are the key properties of 2-[(2,4-difluoro-3-methylphenyl)methyl]-5-ethoxybenzaldehyde?
2-[(2,4-difluoro-3-methylphenyl)methyl]-5-ethoxybenzaldehyde has a molecular weight of 290.31 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluoro-3-methylphenyl)methyl]-5-ethoxybenzaldehyde is sourced from PubChem (CID 91447744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).