4-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]-3-methylbenzaldehyde;4-fluoro-3-methylbenzaldehyde

C24H21ClF2O3 — CID 178142539

IUPAC4-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]-3-methylbenzaldehyde;4-fluoro-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1F.Cc1cc(C=O)ccc1OCc1c(F)ccc(C)c1Cl
InChIInChI=1S/C16H14ClFO2.C8H7FO/c1-10-3-5-14(18)13(16(10)17)9-20-15-6-4-12(8-19)7-11(15)2;1-6-4-7(5-10)2-3-8(6)9/h3-8H,9H2,1-2H3;2-5H,1H3
InChIKeyBWAIFMFHUCBTRG-UHFFFAOYSA-N
MW430.88 g/mol
LogP6.43
Rot. Bonds5

About 4-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]-3-methylbenzaldehyde;4-fluoro-3-methylbenzaldehyde

4-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]-3-methylbenzaldehyde;4-fluoro-3-methylbenzaldehyde (PubChem CID 178142539) has the molecular formula C24H21ClF2O3 and a molecular weight of 430.88 g/mol. Its IUPAC name is 4-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]-3-methylbenzaldehyde;4-fluoro-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]-3-methylbenzaldehyde;4-fluoro-3-methylbenzaldehyde
PubChem CID178142539
Molecular FormulaC24H21ClF2O3
Molecular Weight430.88 g/mol
Exact Mass430.11
IUPAC Name4-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]-3-methylbenzaldehyde;4-fluoro-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1F.Cc1cc(C=O)ccc1OCc1c(F)ccc(C)c1Cl
InChIInChI=1S/C16H14ClFO2.C8H7FO/c1-10-3-5-14(18)13(16(10)17)9-20-15-6-4-12(8-19)7-11(15)2;1-6-4-7(5-10)2-3-8(6)9/h3-8H,9H2,1-2H3;2-5H,1H3
InChIKeyBWAIFMFHUCBTRG-UHFFFAOYSA-N
XLogP6.43
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.88
LogP ≤ 56.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(3,4-dichlorophenyl)methoxy]-3-methylbenzaldehyde
CID 23073341
4-(2-chloro-6-fluoro-3-methylphenyl)-3-methylbenzaldehyde
CID 89139648
4-(4-chloro-2,6-dimethylphenoxy)-3-fluorobenzaldehyde
CID 29272244
4-[(4-chloro-2-fluorophenyl)methoxy]-3-ethoxybenzaldehyde
CID 114849372
4-[(3-bromo-2,6-difluorophenyl)methoxy]-3,5-dimethylbenzaldehyde
CID 106264128
3-chloro-4-[(4-chlorophenyl)methoxy]benzaldehyde
CID 818787
3-[(4-chlorophenyl)methoxy]-4-methoxybenzaldehyde
CID 876941
3-methyl-4-(2-phenoxyethoxy)benzaldehyde
CID 54794840
4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-3-methylbenzaldehyde
CID 104562818
4-(1,3-benzodioxol-5-ylmethoxy)-3-methylbenzaldehyde
CID 79111108
3-methyl-4-(trifluoromethoxy)benzaldehyde
CID 88929764
4-[4-(3-chlorophenyl)-4-(3,4-dimethylphenyl)butoxy]-3-fluorobenzaldehyde
CID 118085307

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]-3-methylbenzaldehyde;4-fluoro-3-methylbenzaldehyde?
The IUPAC name of 4-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]-3-methylbenzaldehyde;4-fluoro-3-methylbenzaldehyde (CID 178142539) is 4-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]-3-methylbenzaldehyde;4-fluoro-3-methylbenzaldehyde.
What is the SMILES notation for 4-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]-3-methylbenzaldehyde;4-fluoro-3-methylbenzaldehyde?
The canonical SMILES for 4-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]-3-methylbenzaldehyde;4-fluoro-3-methylbenzaldehyde is Cc1cc(C=O)ccc1F.Cc1cc(C=O)ccc1OCc1c(F)ccc(C)c1Cl.
What is the InChIKey of 4-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]-3-methylbenzaldehyde;4-fluoro-3-methylbenzaldehyde?
The InChIKey is BWAIFMFHUCBTRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClFO2.C8H7FO/c1-10-3-5-14(18)13(16(10)17)9-20-15-6-4-12(8-19)7-11(15)2;1-6-4-7(5-10)2-3-8(6)9/h3-8H,9H2,1-2H3;2-5H,1H3.
What are the key properties of 4-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]-3-methylbenzaldehyde;4-fluoro-3-methylbenzaldehyde?
4-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]-3-methylbenzaldehyde;4-fluoro-3-methylbenzaldehyde has a molecular weight of 430.88 g/mol, XLogP of 6.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-6-fluoro-3-methylphenyl)methoxy]-3-methylbenzaldehyde;4-fluoro-3-methylbenzaldehyde is sourced from PubChem (CID 178142539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).