4-(4-chloro-2-formyl-6-methoxyphenoxy)-N,N-dimethylbutanamide

C14H18ClNO4 — CID 104665290

IUPAC4-(4-chloro-2-formyl-6-methoxyphenoxy)-N,N-dimethylbutanamide
SMILESCOc1cc(Cl)cc(C=O)c1OCCCC(=O)N(C)C
InChIInChI=1S/C14H18ClNO4/c1-16(2)13(18)5-4-6-20-14-10(9-17)7-11(15)8-12(14)19-3/h7-9H,4-6H2,1-3H3
InChIKeyVMCSXPHIWJBXAF-UHFFFAOYSA-N
MW299.75 g/mol
LogP2.41
Rot. Bonds7

About 4-(4-chloro-2-formyl-6-methoxyphenoxy)-N,N-dimethylbutanamide

4-(4-chloro-2-formyl-6-methoxyphenoxy)-N,N-dimethylbutanamide (PubChem CID 104665290) has the molecular formula C14H18ClNO4 and a molecular weight of 299.75 g/mol. Its IUPAC name is 4-(4-chloro-2-formyl-6-methoxyphenoxy)-N,N-dimethylbutanamide.

Molecular Properties

Compound Name4-(4-chloro-2-formyl-6-methoxyphenoxy)-N,N-dimethylbutanamide
PubChem CID104665290
Molecular FormulaC14H18ClNO4
Molecular Weight299.75 g/mol
Exact Mass299.09
IUPAC Name4-(4-chloro-2-formyl-6-methoxyphenoxy)-N,N-dimethylbutanamide
SMILESCOc1cc(Cl)cc(C=O)c1OCCCC(=O)N(C)C
InChIInChI=1S/C14H18ClNO4/c1-16(2)13(18)5-4-6-20-14-10(9-17)7-11(15)8-12(14)19-3/h7-9H,4-6H2,1-3H3
InChIKeyVMCSXPHIWJBXAF-UHFFFAOYSA-N
XLogP2.41
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.75
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N,N-dimethylbutanamide
CID 104664419
5-chloro-3-methoxy-2-(methoxymethoxy)benzaldehyde
CID 104665527
5-chloro-2-(2-ethylsulfonylethoxy)-3-methoxybenzaldehyde
CID 104665382
5-chloro-3-methoxy-2-(2-phenoxyethoxy)benzaldehyde
CID 104665438
3-(4-chloro-2-formyl-6-methoxyphenoxy)-2,2-dimethylpropanoic acid
CID 113438784
2-(4-chloro-2-formyl-6-methoxyphenoxy)-N-propylacetamide
CID 113438774
5-chloro-3-methoxy-2-(1,3-thiazol-2-ylmethoxy)benzaldehyde
CID 113438752
4-(2,6-difluoro-4-formylphenoxy)-N,N-dimethylbutanamide
CID 79891319
(E)-3-[5-chloro-3-methoxy-2-(2-methoxyethoxy)phenyl]prop-2-enoic acid
CID 104666589
2-(4-chloro-2-formyl-6-methoxyphenoxy)-N-(3-methylbutyl)acetamide
CID 104665319
4-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-methylbutanamide
CID 104666048
4-[4-chloro-2-methoxy-6-(methylaminomethyl)phenoxy]-N-methylbutanamide
CID 104664360

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-formyl-6-methoxyphenoxy)-N,N-dimethylbutanamide?
The IUPAC name of 4-(4-chloro-2-formyl-6-methoxyphenoxy)-N,N-dimethylbutanamide (CID 104665290) is 4-(4-chloro-2-formyl-6-methoxyphenoxy)-N,N-dimethylbutanamide.
What is the SMILES notation for 4-(4-chloro-2-formyl-6-methoxyphenoxy)-N,N-dimethylbutanamide?
The canonical SMILES for 4-(4-chloro-2-formyl-6-methoxyphenoxy)-N,N-dimethylbutanamide is COc1cc(Cl)cc(C=O)c1OCCCC(=O)N(C)C.
What is the InChIKey of 4-(4-chloro-2-formyl-6-methoxyphenoxy)-N,N-dimethylbutanamide?
The InChIKey is VMCSXPHIWJBXAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO4/c1-16(2)13(18)5-4-6-20-14-10(9-17)7-11(15)8-12(14)19-3/h7-9H,4-6H2,1-3H3.
What are the key properties of 4-(4-chloro-2-formyl-6-methoxyphenoxy)-N,N-dimethylbutanamide?
4-(4-chloro-2-formyl-6-methoxyphenoxy)-N,N-dimethylbutanamide has a molecular weight of 299.75 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-formyl-6-methoxyphenoxy)-N,N-dimethylbutanamide is sourced from PubChem (CID 104665290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).