ethane;3-[1-(2-ethylphenyl)propan-2-yloxy]-5-(1-methoxypropan-2-yloxy)benzaldehyde;6-(methylamino)pyridine-3-carboxylic acid

C31H42N2O6 — CID 143045861

IUPACethane;3-[1-(2-ethylphenyl)propan-2-yloxy]-5-(1-methoxypropan-2-yloxy)benzaldehyde;6-(methylamino)pyridine-3-carboxylic acid
SMILESCC.CCc1ccccc1CC(C)Oc1cc(C=O)cc(OC(C)COC)c1.CNc1ccc(C(=O)O)cn1
InChIInChI=1S/C22H28O4.C7H8N2O2.C2H6/c1-5-19-8-6-7-9-20(19)10-16(2)25-21-11-18(14-23)12-22(13-21)26-17(3)15-24-4;1-8-6-3-2-5(4-9-6)7(10)11;1-2/h6-9,11-14,16-17H,5,10,15H2,1-4H3;2-4H,1H3,(H,8,9)(H,10,11);1-2H3
InChIKeyFSGKWOPUZVHLME-UHFFFAOYSA-N
MW538.69 g/mol
LogP6.33
Rot. Bonds12

About ethane;3-[1-(2-ethylphenyl)propan-2-yloxy]-5-(1-methoxypropan-2-yloxy)benzaldehyde;6-(methylamino)pyridine-3-carboxylic acid

ethane;3-[1-(2-ethylphenyl)propan-2-yloxy]-5-(1-methoxypropan-2-yloxy)benzaldehyde;6-(methylamino)pyridine-3-carboxylic acid (PubChem CID 143045861) has the molecular formula C31H42N2O6 and a molecular weight of 538.69 g/mol. Its IUPAC name is ethane;3-[1-(2-ethylphenyl)propan-2-yloxy]-5-(1-methoxypropan-2-yloxy)benzaldehyde;6-(methylamino)pyridine-3-carboxylic acid.

Molecular Properties

Compound Nameethane;3-[1-(2-ethylphenyl)propan-2-yloxy]-5-(1-methoxypropan-2-yloxy)benzaldehyde;6-(methylamino)pyridine-3-carboxylic acid
PubChem CID143045861
Molecular FormulaC31H42N2O6
Molecular Weight538.69 g/mol
Exact Mass538.30
IUPAC Nameethane;3-[1-(2-ethylphenyl)propan-2-yloxy]-5-(1-methoxypropan-2-yloxy)benzaldehyde;6-(methylamino)pyridine-3-carboxylic acid
SMILESCC.CCc1ccccc1CC(C)Oc1cc(C=O)cc(OC(C)COC)c1.CNc1ccc(C(=O)O)cn1
InChIInChI=1S/C22H28O4.C7H8N2O2.C2H6/c1-5-19-8-6-7-9-20(19)10-16(2)25-21-11-18(14-23)12-22(13-21)26-17(3)15-24-4;1-8-6-3-2-5(4-9-6)7(10)11;1-2/h6-9,11-14,16-17H,5,10,15H2,1-4H3;2-4H,1H3,(H,8,9)(H,10,11);1-2H3
InChIKeyFSGKWOPUZVHLME-UHFFFAOYSA-N
XLogP6.33
TPSA106.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 56.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

6-[[3-(3-ethoxyphenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid
CID 11317268
6-[[3-(3-chlorophenoxy)-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylic acid
CID 54585589
6-[[3-(2,2-difluoro-2-phenylethoxy)-5-(1-methoxypropan-2-yloxy)benzoyl]amino]pyridine-3-carboxylic acid
CID 73085606
ethane;3-[(2S)-1-methoxypropan-2-yl]oxy-5-(2-phenylethoxy)benzoic acid
CID 143606642
methyl 3-[(2S)-1-methoxypropan-2-yl]oxy-5-phenoxybenzoate
CID 58265939
6-[[2-(4-ethylsulfonylphenoxy)-6-[(2R)-1-methoxypropan-2-yl]oxypyridine-4-carbonyl]amino]pyridine-3-carboxylic acid
CID 67489750
1-[6-[1-[3-(2-cyclopentylideneethoxy)-5-[(2S)-1-methoxypropan-2-yl]oxyphenyl]ethenylamino]-3-pyridinyl]ethenol
CID 67489285
methyl 6-[[3-hydroxy-5-[(2S)-1-methoxypropan-2-yl]oxybenzoyl]amino]pyridine-3-carboxylate
CID 58852339
3-[(E)-2-(2-methoxyphenyl)ethenyl]-5-[(2S)-1-methoxypropan-2-yl]oxybenzoic acid
CID 86667874
methyl 3-(1-methoxypropan-2-yloxy)-5-[(2-methylphenyl)methoxy]benzoate
CID 71021525
N-(2-ethylphenyl)-6-(methylamino)pyridine-3-carboxamide
CID 62167285
6-[[2-(methoxymethyl)benzoyl]amino]pyridine-3-carboxylic acid
CID 61317359

Frequently Asked Questions

What is the IUPAC name of ethane;3-[1-(2-ethylphenyl)propan-2-yloxy]-5-(1-methoxypropan-2-yloxy)benzaldehyde;6-(methylamino)pyridine-3-carboxylic acid?
The IUPAC name of ethane;3-[1-(2-ethylphenyl)propan-2-yloxy]-5-(1-methoxypropan-2-yloxy)benzaldehyde;6-(methylamino)pyridine-3-carboxylic acid (CID 143045861) is ethane;3-[1-(2-ethylphenyl)propan-2-yloxy]-5-(1-methoxypropan-2-yloxy)benzaldehyde;6-(methylamino)pyridine-3-carboxylic acid.
What is the SMILES notation for ethane;3-[1-(2-ethylphenyl)propan-2-yloxy]-5-(1-methoxypropan-2-yloxy)benzaldehyde;6-(methylamino)pyridine-3-carboxylic acid?
The canonical SMILES for ethane;3-[1-(2-ethylphenyl)propan-2-yloxy]-5-(1-methoxypropan-2-yloxy)benzaldehyde;6-(methylamino)pyridine-3-carboxylic acid is CC.CCc1ccccc1CC(C)Oc1cc(C=O)cc(OC(C)COC)c1.CNc1ccc(C(=O)O)cn1.
What is the InChIKey of ethane;3-[1-(2-ethylphenyl)propan-2-yloxy]-5-(1-methoxypropan-2-yloxy)benzaldehyde;6-(methylamino)pyridine-3-carboxylic acid?
The InChIKey is FSGKWOPUZVHLME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28O4.C7H8N2O2.C2H6/c1-5-19-8-6-7-9-20(19)10-16(2)25-21-11-18(14-23)12-22(13-21)26-17(3)15-24-4;1-8-6-3-2-5(4-9-6)7(10)11;1-2/h6-9,11-14,16-17H,5,10,15H2,1-4H3;2-4H,1H3,(H,8,9)(H,10,11);1-2H3.
What are the key properties of ethane;3-[1-(2-ethylphenyl)propan-2-yloxy]-5-(1-methoxypropan-2-yloxy)benzaldehyde;6-(methylamino)pyridine-3-carboxylic acid?
ethane;3-[1-(2-ethylphenyl)propan-2-yloxy]-5-(1-methoxypropan-2-yloxy)benzaldehyde;6-(methylamino)pyridine-3-carboxylic acid has a molecular weight of 538.69 g/mol, XLogP of 6.33, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[1-(2-ethylphenyl)propan-2-yloxy]-5-(1-methoxypropan-2-yloxy)benzaldehyde;6-(methylamino)pyridine-3-carboxylic acid is sourced from PubChem (CID 143045861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).