4-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]benzaldehyde

C17H12Cl4O3 — CID 18429639

IUPAC4-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]benzaldehyde
SMILESO=Cc1ccc(COc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
InChIInChI=1S/C17H12Cl4O3/c18-14-7-13(23-6-5-16(20)21)8-15(19)17(14)24-10-12-3-1-11(9-22)2-4-12/h1-5,7-9H,6,10H2
InChIKeyLKVCQOBIHIONEM-UHFFFAOYSA-N
MW406.09 g/mol
LogP6.08
Rot. Bonds7

About 4-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]benzaldehyde

4-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]benzaldehyde (PubChem CID 18429639) has the molecular formula C17H12Cl4O3 and a molecular weight of 406.09 g/mol. Its IUPAC name is 4-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]benzaldehyde.

Molecular Properties

Compound Name4-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]benzaldehyde
PubChem CID18429639
Molecular FormulaC17H12Cl4O3
Molecular Weight406.09 g/mol
Exact Mass403.95
IUPAC Name4-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]benzaldehyde
SMILESO=Cc1ccc(COc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1
InChIInChI=1S/C17H12Cl4O3/c18-14-7-13(23-6-5-16(20)21)8-15(19)17(14)24-10-12-3-1-11(9-22)2-4-12/h1-5,7-9H,6,10H2
InChIKeyLKVCQOBIHIONEM-UHFFFAOYSA-N
XLogP6.08
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.09
LogP ≤ 56.08
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

1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-phenylmethoxybenzene
CID 54079745
(E)-1-[4-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]phenyl]-N-propan-2-yloxymethanimine
CID 18429789
1,3-dichloro-2-[(2-chlorophenyl)methoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
CID 54133005
(E)-1-[3-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]phenyl]-N-phenylmethoxymethanimine
CID 18430188
1,3-dichloro-2-[[3-(3,4-dichlorophenoxy)phenyl]methoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
CID 54496675
1,3-dichloro-2-[[3-(3,5-dichlorophenoxy)phenyl]methoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
CID 23203507
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-methoxybenzene
CID 18725396
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-[3-[4-(nitrosomethyl)phenoxy]propoxy]benzene
CID 57086720
3,5-dichloro-4-[(4-iodophenyl)methoxy]benzaldehyde
CID 3417152
2-[5-[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]pentoxy]acetaldehyde
CID 54045208
1,3-dichloro-5-(3,3-dichloroprop-2-enoxy)-2-(3-phenoxypropoxy)benzene
CID 54077529
1,3-dichloro-2-[3-(4-chlorophenoxy)propoxy]-5-(3,3-dichloroprop-2-enoxy)benzene
CID 54295507

Frequently Asked Questions

What is the IUPAC name of 4-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]benzaldehyde?
The IUPAC name of 4-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]benzaldehyde (CID 18429639) is 4-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]benzaldehyde.
What is the SMILES notation for 4-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]benzaldehyde?
The canonical SMILES for 4-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]benzaldehyde is O=Cc1ccc(COc2c(Cl)cc(OCC=C(Cl)Cl)cc2Cl)cc1.
What is the InChIKey of 4-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]benzaldehyde?
The InChIKey is LKVCQOBIHIONEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12Cl4O3/c18-14-7-13(23-6-5-16(20)21)8-15(19)17(14)24-10-12-3-1-11(9-22)2-4-12/h1-5,7-9H,6,10H2.
What are the key properties of 4-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]benzaldehyde?
4-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]benzaldehyde has a molecular weight of 406.09 g/mol, XLogP of 6.08, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2,6-dichloro-4-(3,3-dichloroprop-2-enoxy)phenoxy]methyl]benzaldehyde is sourced from PubChem (CID 18429639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).