benzaldehyde;ethane;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid

C82H89N5O11 — CID 157397681

IUPACbenzaldehyde;ethane;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid
SMILESCC.CC.CC.CC.COC(=O)c1ccc(/C=C/c2ccccc2)nc1.COC(=O)c1ccc(/C=C/c2ccccc2)nc1.COC(=O)c1ccc(/C=C/c2ccccc2)nc1.COC(=O)c1ccc(C)nc1.O=C(O)c1ccc(/C=C/c2ccccc2)nc1.O=Cc1ccccc1
InChIInChI=1S/3C15H13NO2.C14H11NO2.C8H9NO2.C7H6O.4C2H6/c3*1-18-15(17)13-8-10-14(16-11-13)9-7-12-5-3-2-4-6-12;16-14(17)12-7-9-13(15-10-12)8-6-11-4-2-1-3-5-11;1-6-3-4-7(5-9-6)8(10)11-2;8-6-7-4-2-1-3-5-7;4*1-2/h3*2-11H,1H3;1-10H,(H,16,17);3-5H,1-2H3;1-6H;4*1-2H3/b3*9-7+;8-6+;;;;;;
InChIKeyBMTQJMISGMEKQF-RWAMYOHASA-N
MW1320.64 g/mol
LogP18.85
Rot. Bonds14

About benzaldehyde;ethane;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid

benzaldehyde;ethane;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid (PubChem CID 157397681) has the molecular formula C82H89N5O11 and a molecular weight of 1320.64 g/mol. Its IUPAC name is benzaldehyde;ethane;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Namebenzaldehyde;ethane;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid
PubChem CID157397681
Molecular FormulaC82H89N5O11
Molecular Weight1320.64 g/mol
Exact Mass1319.66
IUPAC Namebenzaldehyde;ethane;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid
SMILESCC.CC.CC.CC.COC(=O)c1ccc(/C=C/c2ccccc2)nc1.COC(=O)c1ccc(/C=C/c2ccccc2)nc1.COC(=O)c1ccc(/C=C/c2ccccc2)nc1.COC(=O)c1ccc(C)nc1.O=C(O)c1ccc(/C=C/c2ccccc2)nc1.O=Cc1ccccc1
InChIInChI=1S/3C15H13NO2.C14H11NO2.C8H9NO2.C7H6O.4C2H6/c3*1-18-15(17)13-8-10-14(16-11-13)9-7-12-5-3-2-4-6-12;16-14(17)12-7-9-13(15-10-12)8-6-11-4-2-1-3-5-11;1-6-3-4-7(5-9-6)8(10)11-2;8-6-7-4-2-1-3-5-7;4*1-2/h3*2-11H,1H3;1-10H,(H,16,17);3-5H,1-2H3;1-6H;4*1-2H3/b3*9-7+;8-6+;;;;;;
InChIKeyBMTQJMISGMEKQF-RWAMYOHASA-N
XLogP18.85
TPSA224.02 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001320.64
LogP ≤ 518.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

Isopropyl 2-(3-isopropoxycarbonyl-2-pyridyl)pyridine-3-carboxylate; ruthenium
CID 49771542
ethyl 6-[(3R,5S)-3,5-bis(3-ethoxycarbonyl-4-pyridinyl)cyclohexyl]pyridine-3-carboxylate
CID 17759360
Diethyl 2,2'-bipyridine-4,4'-dicarboxylate
CID 139049162
Ethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 87801988
Methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 87802068
Ethyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;ethyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylic acid;methyl 2-(4-fluorophenyl)-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylate;methyl 2-pyridin-2-yl-6-(trifluoromethyl)pyridine-3-carboxylate;2-phenyl-6-(trifluoromethyl)pyridine-3-carboxylic acid
CID 159227653
Dipotassium;sodium;ethyl formate;2-fluoro-4-iodopyridine;2-fluoro-4-iodopyridine-3-carbaldehyde;2-fluoro-4-iodopyridine-3-carboxylic acid;2-fluoropyridine;hydride;methane;methyl 2-fluoro-4-iodopyridine-3-carboxylate;methyl 4-iodo-2-(2-phenylethyl)pyridine-3-carboxylate;methylperoxymethane;oxido formate;2,2,2-trifluoroacetaldehyde;chlorite
CID 161490730
Ethyl pyridine-3-carboxylate;6-[[2-oxo-9-[[4-(trifluoromethyl)phenyl]methyl]-1-oxa-3,9-diazaspiro[5.5]undecan-3-yl]methyl]pyridine-3-carboxylic acid
CID 161868551
Benzoic acid;manganese;tetrakis(2-pyridin-2-ylpyridine);diperchlorate
CID 15377128
[3-(Pyridine-3-carbonyloxy)-2-[[3-(pyridine-3-carbonyloxy)-2,2-bis(pyridine-3-carbonyloxymethyl)propoxy]methyl]-2-(pyridine-3-carbonyloxymethyl)propyl] pyridine-3-carboxylate
CID 101248686
methyl 4-[4-(2,6-dipyridin-2-yl-4-pyridinyl)-N-(4-methoxycarbonylphenyl)anilino]benzoate
CID 102490180
methyl 4-[4-[(E)-2-[4-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]ethenyl]-N-(4-methoxycarbonylphenyl)anilino]benzoate
CID 102490181

Frequently Asked Questions

What is the IUPAC name of benzaldehyde;ethane;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid?
The IUPAC name of benzaldehyde;ethane;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid (CID 157397681) is benzaldehyde;ethane;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for benzaldehyde;ethane;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid?
The canonical SMILES for benzaldehyde;ethane;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid is CC.CC.CC.CC.COC(=O)c1ccc(/C=C/c2ccccc2)nc1.COC(=O)c1ccc(/C=C/c2ccccc2)nc1.COC(=O)c1ccc(/C=C/c2ccccc2)nc1.COC(=O)c1ccc(C)nc1.O=C(O)c1ccc(/C=C/c2ccccc2)nc1.O=Cc1ccccc1.
What is the InChIKey of benzaldehyde;ethane;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid?
The InChIKey is BMTQJMISGMEKQF-RWAMYOHASA-N. The full InChI is InChI=1S/3C15H13NO2.C14H11NO2.C8H9NO2.C7H6O.4C2H6/c3*1-18-15(17)13-8-10-14(16-11-13)9-7-12-5-3-2-4-6-12;16-14(17)12-7-9-13(15-10-12)8-6-11-4-2-1-3-5-11;1-6-3-4-7(5-9-6)8(10)11-2;8-6-7-4-2-1-3-5-7;4*1-2/h3*2-11H,1H3;1-10H,(H,16,17);3-5H,1-2H3;1-6H;4*1-2H3/b3*9-7+;8-6+;;;;;;.
What are the key properties of benzaldehyde;ethane;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid?
benzaldehyde;ethane;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid has a molecular weight of 1320.64 g/mol, XLogP of 18.85, 14 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for benzaldehyde;ethane;methyl 6-methylpyridine-3-carboxylate;tris(methyl 6-[(E)-2-phenylethenyl]pyridine-3-carboxylate);6-[(E)-2-phenylethenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 157397681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).