2-formyl-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid

C22H25NO7 — CID 56632086

IUPAC2-formyl-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C=O)C(C(=O)O)C(c2ccccc2C=CC(=O)OC(C)(C)C)C1C(=O)O
InChIInChI=1S/C22H25NO7/c1-12-17(20(26)27)18(19(21(28)29)15(11-24)23-12)14-8-6-5-7-13(14)9-10-16(25)30-22(2,3)4/h5-11,15,17-19H,1-4H3,(H,26,27)(H,28,29)
InChIKeyDODLBGMEWHMWFZ-UHFFFAOYSA-N
MW415.44 g/mol
LogP2.57
Rot. Bonds6

About 2-formyl-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid

2-formyl-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid (PubChem CID 56632086) has the molecular formula C22H25NO7 and a molecular weight of 415.44 g/mol. Its IUPAC name is 2-formyl-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name2-formyl-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid
PubChem CID56632086
Molecular FormulaC22H25NO7
Molecular Weight415.44 g/mol
Exact Mass415.16
IUPAC Name2-formyl-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid
SMILESCC1=NC(C=O)C(C(=O)O)C(c2ccccc2C=CC(=O)OC(C)(C)C)C1C(=O)O
InChIInChI=1S/C22H25NO7/c1-12-17(20(26)27)18(19(21(28)29)15(11-24)23-12)14-8-6-5-7-13(14)9-10-16(25)30-22(2,3)4/h5-11,15,17-19H,1-4H3,(H,26,27)(H,28,29)
InChIKeyDODLBGMEWHMWFZ-UHFFFAOYSA-N
XLogP2.57
TPSA130.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.44
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-formyl-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 2-formyl-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid (CID 56632086) is 2-formyl-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 2-formyl-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 2-formyl-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid is CC1=NC(C=O)C(C(=O)O)C(c2ccccc2C=CC(=O)OC(C)(C)C)C1C(=O)O.
What is the InChIKey of 2-formyl-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid?
The InChIKey is DODLBGMEWHMWFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO7/c1-12-17(20(26)27)18(19(21(28)29)15(11-24)23-12)14-8-6-5-7-13(14)9-10-16(25)30-22(2,3)4/h5-11,15,17-19H,1-4H3,(H,26,27)(H,28,29).
What are the key properties of 2-formyl-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid?
2-formyl-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid has a molecular weight of 415.44 g/mol, XLogP of 2.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-formyl-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-2,3,4,5-tetrahydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 56632086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).