4-methoxy-3-[2-(2,4,6-trichlorophenoxy)ethoxy]benzaldehyde

C16H13Cl3O4 — CID 20985477

IUPAC4-methoxy-3-[2-(2,4,6-trichlorophenoxy)ethoxy]benzaldehyde
SMILESCOc1ccc(C=O)cc1OCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl3O4/c1-21-14-3-2-10(9-20)6-15(14)22-4-5-23-16-12(18)7-11(17)8-13(16)19/h2-3,6-9H,4-5H2,1H3
InChIKeyYBGANRZGRASVOI-UHFFFAOYSA-N
MW375.64 g/mol
LogP4.93
Rot. Bonds7

About 4-methoxy-3-[2-(2,4,6-trichlorophenoxy)ethoxy]benzaldehyde

4-methoxy-3-[2-(2,4,6-trichlorophenoxy)ethoxy]benzaldehyde (PubChem CID 20985477) has the molecular formula C16H13Cl3O4 and a molecular weight of 375.64 g/mol. Its IUPAC name is 4-methoxy-3-[2-(2,4,6-trichlorophenoxy)ethoxy]benzaldehyde.

Molecular Properties

Compound Name4-methoxy-3-[2-(2,4,6-trichlorophenoxy)ethoxy]benzaldehyde
PubChem CID20985477
Molecular FormulaC16H13Cl3O4
Molecular Weight375.64 g/mol
Exact Mass373.99
IUPAC Name4-methoxy-3-[2-(2,4,6-trichlorophenoxy)ethoxy]benzaldehyde
SMILESCOc1ccc(C=O)cc1OCCOc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C16H13Cl3O4/c1-21-14-3-2-10(9-20)6-15(14)22-4-5-23-16-12(18)7-11(17)8-13(16)19/h2-3,6-9H,4-5H2,1H3
InChIKeyYBGANRZGRASVOI-UHFFFAOYSA-N
XLogP4.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.64
LogP ≤ 54.93
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-[2-(4-chloro-2,6-dimethylphenoxy)ethoxy]-3-methoxybenzaldehyde
CID 2283387
4-[2-(2,5-dichlorophenoxy)ethoxy]-3-methoxybenzaldehyde
CID 2899329
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
3-chloro-4-methoxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carbaldehyde
CID 101137815
3-[(4-chlorophenyl)methoxy]-4-methoxybenzaldehyde
CID 876941
N-[[3-[2-(2,4-dichlorophenoxy)ethoxy]-4-methoxyphenyl]methylidene]hydroxylamine
CID 22679937
4-(2-bromoethoxy)-3-chloro-5-methoxybenzaldehyde
CID 22999110
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
3-[(2-chlorophenyl)methoxy]-4-methoxybenzaldehyde
CID 3725223
3-chloro-5-methoxy-4-(2-propoxyethoxy)benzaldehyde
CID 106453019
4-methoxy-3-[2-(2,2,2-trifluoroethoxy)ethoxy]benzaldehyde
CID 61490686
3,5-dimethoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 5123930

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-3-[2-(2,4,6-trichlorophenoxy)ethoxy]benzaldehyde?
The IUPAC name of 4-methoxy-3-[2-(2,4,6-trichlorophenoxy)ethoxy]benzaldehyde (CID 20985477) is 4-methoxy-3-[2-(2,4,6-trichlorophenoxy)ethoxy]benzaldehyde.
What is the SMILES notation for 4-methoxy-3-[2-(2,4,6-trichlorophenoxy)ethoxy]benzaldehyde?
The canonical SMILES for 4-methoxy-3-[2-(2,4,6-trichlorophenoxy)ethoxy]benzaldehyde is COc1ccc(C=O)cc1OCCOc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of 4-methoxy-3-[2-(2,4,6-trichlorophenoxy)ethoxy]benzaldehyde?
The InChIKey is YBGANRZGRASVOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13Cl3O4/c1-21-14-3-2-10(9-20)6-15(14)22-4-5-23-16-12(18)7-11(17)8-13(16)19/h2-3,6-9H,4-5H2,1H3.
What are the key properties of 4-methoxy-3-[2-(2,4,6-trichlorophenoxy)ethoxy]benzaldehyde?
4-methoxy-3-[2-(2,4,6-trichlorophenoxy)ethoxy]benzaldehyde has a molecular weight of 375.64 g/mol, XLogP of 4.93, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-3-[2-(2,4,6-trichlorophenoxy)ethoxy]benzaldehyde is sourced from PubChem (CID 20985477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).