2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]acetaldehyde

C22H27BrO4 — CID 89215434

IUPAC2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]acetaldehyde
SMILESCc1cc(C(C)(C)c2cc(C)c(OCCO)c(Br)c2)cc(C)c1OCC=O
InChIInChI=1S/C22H27BrO4/c1-14-10-17(11-15(2)20(14)26-8-6-24)22(4,5)18-12-16(3)21(19(23)13-18)27-9-7-25/h6,10-13,25H,7-9H2,1-5H3
InChIKeyGKQALNNOEMKNEF-UHFFFAOYSA-N
MW435.36 g/mol
LogP4.65
Rot. Bonds8

About 2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]acetaldehyde

2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]acetaldehyde (PubChem CID 89215434) has the molecular formula C22H27BrO4 and a molecular weight of 435.36 g/mol. Its IUPAC name is 2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]acetaldehyde.

Molecular Properties

Compound Name2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]acetaldehyde
PubChem CID89215434
Molecular FormulaC22H27BrO4
Molecular Weight435.36 g/mol
Exact Mass434.11
IUPAC Name2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]acetaldehyde
SMILESCc1cc(C(C)(C)c2cc(C)c(OCCO)c(Br)c2)cc(C)c1OCC=O
InChIInChI=1S/C22H27BrO4/c1-14-10-17(11-15(2)20(14)26-8-6-24)22(4,5)18-12-16(3)21(19(23)13-18)27-9-7-25/h6,10-13,25H,7-9H2,1-5H3
InChIKeyGKQALNNOEMKNEF-UHFFFAOYSA-N
XLogP4.65
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.36
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,2-Bis(3,5-dibromo-4-(2-hydroxyethoxy)phenyl)propane
CID 20113
2-[(3-Bromo[1,1'-biphenyl]-4-yl)oxy]acetic acid
CID 4779151
Epon 1124A80
CID 3084574
2,2'-((1-Methylethylidene)bis((2-bromo-4,1-phenylene)oxy))bisethanol
CID 6455161
2-[2,6-Dibromo-4-[2-[3,5-dibromo-4-(carboxymethoxy)phenyl]propan-2-yl]phenoxy]acetic acid
CID 22228641
Phenol, 2,6-dibromo-4-[1-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]-1-methylethyl]-
CID 118473170
(2-Bromo-4-tert-butylphenoxy)acetic acid
CID 349875
Formaldehyde--2,2'-{propane-2,2-diylbis[(2,6-dibromo-4,1-phenylene)oxy]}di(ethan-1-ol) (1/1)
CID 6452621
Acetic acid, (2-(bromo-4-(1,1-dimethylhexyl)phenoxy)ethoxy)-, methyl ester
CID 157986
2-[2-[2,6-Dibromo-4-[2-[3,5-dibromo-4-[2-(2-hydroxyethoxy)ethoxy]phenyl]propan-2-yl]phenoxy]ethoxy]ethanol
CID 14093691
2-[2,6-Dibromo-4-[2-[3,5-dibromo-4-(2-hydroxyethoxy)phenyl]propan-2-yl]phenoxy]ethyl prop-2-enoate
CID 23049478
(2-Bromo-4,6-dimethylphenoxy)acetic acid
CID 601775

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]acetaldehyde?
The IUPAC name of 2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]acetaldehyde (CID 89215434) is 2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]acetaldehyde.
What is the SMILES notation for 2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]acetaldehyde?
The canonical SMILES for 2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]acetaldehyde is Cc1cc(C(C)(C)c2cc(C)c(OCCO)c(Br)c2)cc(C)c1OCC=O.
What is the InChIKey of 2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]acetaldehyde?
The InChIKey is GKQALNNOEMKNEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrO4/c1-14-10-17(11-15(2)20(14)26-8-6-24)22(4,5)18-12-16(3)21(19(23)13-18)27-9-7-25/h6,10-13,25H,7-9H2,1-5H3.
What are the key properties of 2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]acetaldehyde?
2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]acetaldehyde has a molecular weight of 435.36 g/mol, XLogP of 4.65, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[3-bromo-4-(2-hydroxyethoxy)-5-methylphenyl]propan-2-yl]-2,6-dimethylphenoxy]acetaldehyde is sourced from PubChem (CID 89215434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).