4-[3-(2-iodo-4-methylphenoxy)propoxy]-3-methoxybenzaldehyde

C18H19IO4 — CID 2282969

IUPAC4-[3-(2-iodo-4-methylphenoxy)propoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCCOc1ccc(C)cc1I
InChIInChI=1S/C18H19IO4/c1-13-4-6-16(15(19)10-13)22-8-3-9-23-17-7-5-14(12-20)11-18(17)21-2/h4-7,10-12H,3,8-9H2,1-2H3
InChIKeyUJILDLJYQWERQN-UHFFFAOYSA-N
MW426.25 g/mol
LogP4.27
Rot. Bonds8

About 4-[3-(2-iodo-4-methylphenoxy)propoxy]-3-methoxybenzaldehyde

4-[3-(2-iodo-4-methylphenoxy)propoxy]-3-methoxybenzaldehyde (PubChem CID 2282969) has the molecular formula C18H19IO4 and a molecular weight of 426.25 g/mol. Its IUPAC name is 4-[3-(2-iodo-4-methylphenoxy)propoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[3-(2-iodo-4-methylphenoxy)propoxy]-3-methoxybenzaldehyde
PubChem CID2282969
Molecular FormulaC18H19IO4
Molecular Weight426.25 g/mol
Exact Mass426.03
IUPAC Name4-[3-(2-iodo-4-methylphenoxy)propoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCCOc1ccc(C)cc1I
InChIInChI=1S/C18H19IO4/c1-13-4-6-16(15(19)10-13)22-8-3-9-23-17-7-5-14(12-20)11-18(17)21-2/h4-7,10-12H,3,8-9H2,1-2H3
InChIKeyUJILDLJYQWERQN-UHFFFAOYSA-N
XLogP4.27
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.25
LogP ≤ 54.27
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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2264220
4-[3-(2-chloro-5-methylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2292017
4-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2284376
4-[3-(4-bromo-2,6-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2282859
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
3-iodo-4-(2-methoxyethoxy)benzaldehyde
CID 169488676
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
3-methoxy-4-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
CID 103179915
carbanide;3,4-dimethoxybenzaldehyde;1,2-dimethoxy-4-methylbenzene;palladium
CID 158784293
4-(8-hydroxyoctoxy)-3-methoxybenzaldehyde
CID 59839085
4-(3-azidopropoxy)-3-methoxybenzaldehyde
CID 54769990

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-iodo-4-methylphenoxy)propoxy]-3-methoxybenzaldehyde?
The IUPAC name of 4-[3-(2-iodo-4-methylphenoxy)propoxy]-3-methoxybenzaldehyde (CID 2282969) is 4-[3-(2-iodo-4-methylphenoxy)propoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[3-(2-iodo-4-methylphenoxy)propoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[3-(2-iodo-4-methylphenoxy)propoxy]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OCCCOc1ccc(C)cc1I.
What is the InChIKey of 4-[3-(2-iodo-4-methylphenoxy)propoxy]-3-methoxybenzaldehyde?
The InChIKey is UJILDLJYQWERQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IO4/c1-13-4-6-16(15(19)10-13)22-8-3-9-23-17-7-5-14(12-20)11-18(17)21-2/h4-7,10-12H,3,8-9H2,1-2H3.
What are the key properties of 4-[3-(2-iodo-4-methylphenoxy)propoxy]-3-methoxybenzaldehyde?
4-[3-(2-iodo-4-methylphenoxy)propoxy]-3-methoxybenzaldehyde has a molecular weight of 426.25 g/mol, XLogP of 4.27, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-iodo-4-methylphenoxy)propoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 2282969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).