3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxybenzaldehyde

C12H12Cl2O3 — CID 106438560

IUPAC3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(Cl)c1OC/C(C)=C/Cl
InChIInChI=1S/C12H12Cl2O3/c1-8(5-13)7-17-12-10(14)3-9(6-15)4-11(12)16-2/h3-6H,7H2,1-2H3/b8-5+
InChIKeyDFENUPFAEURVOM-VMPITWQZSA-N
MW275.13 g/mol
LogP3.68
Rot. Bonds5

About 3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxybenzaldehyde

3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxybenzaldehyde (PubChem CID 106438560) has the molecular formula C12H12Cl2O3 and a molecular weight of 275.13 g/mol. Its IUPAC name is 3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxybenzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxybenzaldehyde
PubChem CID106438560
Molecular FormulaC12H12Cl2O3
Molecular Weight275.13 g/mol
Exact Mass274.02
IUPAC Name3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxybenzaldehyde
SMILESCOc1cc(C=O)cc(Cl)c1OC/C(C)=C/Cl
InChIInChI=1S/C12H12Cl2O3/c1-8(5-13)7-17-12-10(14)3-9(6-15)4-11(12)16-2/h3-6H,7H2,1-2H3/b8-5+
InChIKeyDFENUPFAEURVOM-VMPITWQZSA-N
XLogP3.68
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.13
LogP ≤ 53.68
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

2-(2-chloro-4-formyl-6-methoxyphenoxy)acetic acid
CID 957945
3,5-dibromo-4-(3-chloro-2-methylprop-2-enoxy)benzaldehyde
CID 106438593
3-chloro-4-(2-hydroxypropoxy)-5-methoxybenzaldehyde
CID 60887072
4-(2-bromoethoxy)-3-chloro-5-methoxybenzaldehyde
CID 22999110
2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-methoxyethyl)acetamide
CID 43589731
3-chloro-4-(2,2-difluoroethoxy)-5-methoxybenzaldehyde
CID 60922279
4-[(E)-but-2-enoxy]-3-chloro-5-methoxybenzaldehyde
CID 43114907
3-chloro-4-(2-hydroxy-3-methoxypropoxy)-5-methoxybenzaldehyde
CID 63930082
N-[[3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxyphenyl]methyl]-2-methylpropan-2-amine
CID 106436918
3-(2-chloro-4-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid
CID 79623698
3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde
CID 106453019
3-chloro-4-(2-ethylsulfonylethoxy)-5-methoxybenzaldehyde
CID 43807823

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxybenzaldehyde?
The IUPAC name of 3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxybenzaldehyde (CID 106438560) is 3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxybenzaldehyde.
What is the SMILES notation for 3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxybenzaldehyde?
The canonical SMILES for 3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxybenzaldehyde is COc1cc(C=O)cc(Cl)c1OC/C(C)=C/Cl.
What is the InChIKey of 3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxybenzaldehyde?
The InChIKey is DFENUPFAEURVOM-VMPITWQZSA-N. The full InChI is InChI=1S/C12H12Cl2O3/c1-8(5-13)7-17-12-10(14)3-9(6-15)4-11(12)16-2/h3-6H,7H2,1-2H3/b8-5+.
What are the key properties of 3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxybenzaldehyde?
3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxybenzaldehyde has a molecular weight of 275.13 g/mol, XLogP of 3.68, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(E)-3-chloro-2-methylprop-2-enoxy]-5-methoxybenzaldehyde is sourced from PubChem (CID 106438560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).