4-[3-(4-bromo-2,6-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde

C19H21BrO4 — CID 2282859

IUPAC4-[3-(4-bromo-2,6-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCCOc1c(C)cc(Br)cc1C
InChIInChI=1S/C19H21BrO4/c1-13-9-16(20)10-14(2)19(13)24-8-4-7-23-17-6-5-15(12-21)11-18(17)22-3/h5-6,9-12H,4,7-8H2,1-3H3
InChIKeyMSVSODYDSYZMQO-UHFFFAOYSA-N
MW393.28 g/mol
LogP4.73
Rot. Bonds8

About 4-[3-(4-bromo-2,6-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde

4-[3-(4-bromo-2,6-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde (PubChem CID 2282859) has the molecular formula C19H21BrO4 and a molecular weight of 393.28 g/mol. Its IUPAC name is 4-[3-(4-bromo-2,6-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde.

Molecular Properties

Compound Name4-[3-(4-bromo-2,6-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
PubChem CID2282859
Molecular FormulaC19H21BrO4
Molecular Weight393.28 g/mol
Exact Mass392.06
IUPAC Name4-[3-(4-bromo-2,6-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
SMILESCOc1cc(C=O)ccc1OCCCOc1c(C)cc(Br)cc1C
InChIInChI=1S/C19H21BrO4/c1-13-9-16(20)10-14(2)19(13)24-8-4-7-23-17-6-5-15(12-21)11-18(17)22-3/h5-6,9-12H,4,7-8H2,1-3H3
InChIKeyMSVSODYDSYZMQO-UHFFFAOYSA-N
XLogP4.73
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.28
LogP ≤ 54.73
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-[12-(4-formyl-2-methoxyphenoxy)dodecoxy]-3-methoxybenzaldehyde
CID 101048187
4-[3-(4-bromo-2-chlorophenoxy)propoxy]-3-methoxybenzaldehyde
CID 2283415
4-[3-(2,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2264220
4-[3-(3,5-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2284376
4-[3-(2-iodo-4-methylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2282969
N-(4-bromo-2,6-dimethylphenyl)-2-(4-formyl-2-methoxyphenoxy)acetamide
CID 17201671
3-methoxy-4-[2-(2-methoxyphenoxy)ethoxy]benzaldehyde
CID 3738735
4-(2-hydroxyethoxy)-3-methoxybenzaldehyde
CID 3152712
3-methoxy-4-[2-(3-methoxypropoxy)ethoxy]benzaldehyde
CID 103179915
4-[3-(2-chloro-5-methylphenoxy)propoxy]-3-methoxybenzaldehyde
CID 2292017
4-(8-hydroxyoctoxy)-3-methoxybenzaldehyde
CID 59839085

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-bromo-2,6-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde?
The IUPAC name of 4-[3-(4-bromo-2,6-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde (CID 2282859) is 4-[3-(4-bromo-2,6-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde.
What is the SMILES notation for 4-[3-(4-bromo-2,6-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde?
The canonical SMILES for 4-[3-(4-bromo-2,6-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde is COc1cc(C=O)ccc1OCCCOc1c(C)cc(Br)cc1C.
What is the InChIKey of 4-[3-(4-bromo-2,6-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde?
The InChIKey is MSVSODYDSYZMQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrO4/c1-13-9-16(20)10-14(2)19(13)24-8-4-7-23-17-6-5-15(12-21)11-18(17)22-3/h5-6,9-12H,4,7-8H2,1-3H3.
What are the key properties of 4-[3-(4-bromo-2,6-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde?
4-[3-(4-bromo-2,6-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde has a molecular weight of 393.28 g/mol, XLogP of 4.73, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-bromo-2,6-dimethylphenoxy)propoxy]-3-methoxybenzaldehyde is sourced from PubChem (CID 2282859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).