4-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-3-methylbenzaldehyde

C26H28N2O4 — CID 168958417

IUPAC4-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1-c1cnc(COc2ccc(C(=O)CC(C)(C)C)c(O)c2C)cn1
InChIInChI=1S/C26H28N2O4/c1-16-10-18(14-29)6-7-20(16)22-13-27-19(12-28-22)15-32-24-9-8-21(25(31)17(24)2)23(30)11-26(3,4)5/h6-10,12-14,31H,11,15H2,1-5H3
InChIKeyWGGKDWJYPHGUNR-UHFFFAOYSA-N
MW432.52 g/mol
LogP5.48
Rot. Bonds7

About 4-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-3-methylbenzaldehyde

4-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-3-methylbenzaldehyde (PubChem CID 168958417) has the molecular formula C26H28N2O4 and a molecular weight of 432.52 g/mol. Its IUPAC name is 4-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-3-methylbenzaldehyde.

Molecular Properties

Compound Name4-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-3-methylbenzaldehyde
PubChem CID168958417
Molecular FormulaC26H28N2O4
Molecular Weight432.52 g/mol
Exact Mass432.20
IUPAC Name4-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-3-methylbenzaldehyde
SMILESCc1cc(C=O)ccc1-c1cnc(COc2ccc(C(=O)CC(C)(C)C)c(O)c2C)cn1
InChIInChI=1S/C26H28N2O4/c1-16-10-18(14-29)6-7-20(16)22-13-27-19(12-28-22)15-32-24-9-8-21(25(31)17(24)2)23(30)11-26(3,4)5/h6-10,12-14,31H,11,15H2,1-5H3
InChIKeyWGGKDWJYPHGUNR-UHFFFAOYSA-N
XLogP5.48
TPSA89.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.52
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[2-hydroxy-4-[[5-(4-hydroxy-2-methylphenyl)pyrazin-2-yl]methoxy]-3-methylphenyl]-3,3-dimethylbutan-1-one
CID 168958559
3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-2-methylbenzoic acid
CID 168958378
3-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-4-fluorobenzoic acid
CID 168958458
4-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-3-methylbenzoic acid
CID 164615875
3-[6-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyridazin-3-yl]-2-methoxybenzoic acid
CID 168958467
3-[2-[2-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]ethylamino]ethoxy]-4-methoxybenzoic acid
CID 168958318
3-[(E)-4-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]but-2-enoxy]-2-methylbenzoic acid
CID 168958534
1-[2-hydroxy-3-methyl-4-(4-phenylsulfanylbutoxy)phenyl]-3,3-dimethylbutan-1-one
CID 176768271
4-[(E)-4-(4-butanoyl-3-hydroxy-2-methylphenoxy)but-2-enoxy]-3-methoxybenzaldehyde
CID 168958504
3-[(2S)-3-[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]-2-methylpropoxy]-4-methoxybenzoic acid
CID 164609979
[3-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]-4-methoxyphenyl] formate
CID 126551897
2-chloro-5-[3-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]phenyl]benzoic acid
CID 118447083

Frequently Asked Questions

What is the IUPAC name of 4-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-3-methylbenzaldehyde?
The IUPAC name of 4-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-3-methylbenzaldehyde (CID 168958417) is 4-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-3-methylbenzaldehyde.
What is the SMILES notation for 4-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-3-methylbenzaldehyde?
The canonical SMILES for 4-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-3-methylbenzaldehyde is Cc1cc(C=O)ccc1-c1cnc(COc2ccc(C(=O)CC(C)(C)C)c(O)c2C)cn1.
What is the InChIKey of 4-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-3-methylbenzaldehyde?
The InChIKey is WGGKDWJYPHGUNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O4/c1-16-10-18(14-29)6-7-20(16)22-13-27-19(12-28-22)15-32-24-9-8-21(25(31)17(24)2)23(30)11-26(3,4)5/h6-10,12-14,31H,11,15H2,1-5H3.
What are the key properties of 4-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-3-methylbenzaldehyde?
4-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-3-methylbenzaldehyde has a molecular weight of 432.52 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[[4-(3,3-dimethylbutanoyl)-3-hydroxy-2-methylphenoxy]methyl]pyrazin-2-yl]-3-methylbenzaldehyde is sourced from PubChem (CID 168958417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).