2-formyl-3-methoxycarbonyl-6-methyl-4-(2-phenylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid

C22H21NO5 — CID 56985196

IUPAC2-formyl-3-methoxycarbonyl-6-methyl-4-(2-phenylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid
SMILESCOC(=O)C1C(C=O)N=C(C)C(C(=O)O)C1c1ccccc1-c1ccccc1
InChIInChI=1S/C22H21NO5/c1-13-18(21(25)26)19(20(22(27)28-2)17(12-24)23-13)16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-12,17-20H,1-2H3,(H,25,26)
InChIKeyQXINSBCFAYMCMQ-UHFFFAOYSA-N
MW379.41 g/mol
LogP2.97
Rot. Bonds5

About 2-formyl-3-methoxycarbonyl-6-methyl-4-(2-phenylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid

2-formyl-3-methoxycarbonyl-6-methyl-4-(2-phenylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid (PubChem CID 56985196) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 2-formyl-3-methoxycarbonyl-6-methyl-4-(2-phenylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid.

Molecular Properties

Compound Name2-formyl-3-methoxycarbonyl-6-methyl-4-(2-phenylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid
PubChem CID56985196
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name2-formyl-3-methoxycarbonyl-6-methyl-4-(2-phenylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid
SMILESCOC(=O)C1C(C=O)N=C(C)C(C(=O)O)C1c1ccccc1-c1ccccc1
InChIInChI=1S/C22H21NO5/c1-13-18(21(25)26)19(20(22(27)28-2)17(12-24)23-13)16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-12,17-20H,1-2H3,(H,25,26)
InChIKeyQXINSBCFAYMCMQ-UHFFFAOYSA-N
XLogP2.97
TPSA93.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-formyl-3-methoxycarbonyl-6-methyl-4-(2-methylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid
CID 57082343
2-formyl-3-methoxycarbonyl-4-(2-methoxycarbonylphenyl)-6-methyl-2,3,4,5-tetrahydropyridine-5-carboxylic acid
CID 57110114
2-formyl-3-methoxycarbonyl-6-methyl-4-thiophen-2-yl-2,3,4,5-tetrahydropyridine-5-carboxylic acid
CID 56987579
cis-(2S,4R)-3-methoxycarbonyl-2,4-diphenylcyclobutane-1-carboxylic acid
CID 686165
methyl 2-(3-phenyl-2H-azirin-2-yl)acetate
CID 10773995
dimethyl (1S,2R)-3,6-diphenylcyclohexa-3,5-diene-1,2-dicarboxylate
CID 10665399
dimethyl (1R,5S,6R,7R)-4-phenyl-2-oxa-3-azabicyclo[3.2.0]hept-3-ene-6,7-dicarboxylate
CID 23270353
methyl (1S,2S)-1-hydroxy-3-methylidene-1,2-dihydroindene-2-carboxylate
CID 102419080
methyl (1S,2S,3R)-2-(2-methoxyphenyl)-3-[(E)-2-trimethylsilylethenyl]cyclopropane-1-carboxylate
CID 10685962
methyl hydrogen carbonate;2-phenylphenol
CID 67829227
methyl (11S,13R)-pentacyclo[7.5.1.05,15.010,14.011,13]pentadeca-1,3,5(15),6,8-pentaene-12-carboxylate
CID 23270818
methyl (4R)-5,5-dimethyl-2-phenyl-4H-1,3-thiazole-4-carboxylate
CID 11436612

Frequently Asked Questions

What is the IUPAC name of 2-formyl-3-methoxycarbonyl-6-methyl-4-(2-phenylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
The IUPAC name of 2-formyl-3-methoxycarbonyl-6-methyl-4-(2-phenylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid (CID 56985196) is 2-formyl-3-methoxycarbonyl-6-methyl-4-(2-phenylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid.
What is the SMILES notation for 2-formyl-3-methoxycarbonyl-6-methyl-4-(2-phenylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
The canonical SMILES for 2-formyl-3-methoxycarbonyl-6-methyl-4-(2-phenylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid is COC(=O)C1C(C=O)N=C(C)C(C(=O)O)C1c1ccccc1-c1ccccc1.
What is the InChIKey of 2-formyl-3-methoxycarbonyl-6-methyl-4-(2-phenylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
The InChIKey is QXINSBCFAYMCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO5/c1-13-18(21(25)26)19(20(22(27)28-2)17(12-24)23-13)16-11-7-6-10-15(16)14-8-4-3-5-9-14/h3-12,17-20H,1-2H3,(H,25,26).
What are the key properties of 2-formyl-3-methoxycarbonyl-6-methyl-4-(2-phenylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid?
2-formyl-3-methoxycarbonyl-6-methyl-4-(2-phenylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid has a molecular weight of 379.41 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-3-methoxycarbonyl-6-methyl-4-(2-phenylphenyl)-2,3,4,5-tetrahydropyridine-5-carboxylic acid is sourced from PubChem (CID 56985196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).