4-[2-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

C24H27NO6 — CID 19811908

IUPAC4-[2-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2/C=C/C(=O)OC2CCCCC2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C24H27NO6/c1-14-20(23(27)28)22(21(24(29)30)15(2)25-14)18-11-7-6-8-16(18)12-13-19(26)31-17-9-4-3-5-10-17/h6-8,11-13,17,22,25H,3-5,9-10H2,1-2H3,(H,27,28)(H,29,30)/b13-12+
InChIKeyZZYNLIRJOPEKQD-OUKQBFOZSA-N
MW425.48 g/mol
LogP3.98
Rot. Bonds6

About 4-[2-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

4-[2-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 19811908) has the molecular formula C24H27NO6 and a molecular weight of 425.48 g/mol. Its IUPAC name is 4-[2-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID19811908
Molecular FormulaC24H27NO6
Molecular Weight425.48 g/mol
Exact Mass425.18
IUPAC Name4-[2-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccccc2/C=C/C(=O)OC2CCCCC2)C(C(=O)O)=C(C)N1
InChIInChI=1S/C24H27NO6/c1-14-20(23(27)28)22(21(24(29)30)15(2)25-14)18-11-7-6-8-16(18)12-13-19(26)31-17-9-4-3-5-10-17/h6-8,11-13,17,22,25H,3-5,9-10H2,1-2H3,(H,27,28)(H,29,30)/b13-12+
InChIKeyZZYNLIRJOPEKQD-OUKQBFOZSA-N
XLogP3.98
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.48
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(3-cycloheptyloxy-3-oxoprop-1-enyl)phenyl]-2,6-dimethyl-4H-pyridine-3,5-dicarboxylic acid
CID 151225203
cyclohexyl (E)-3-(2-methylsulfinylphenyl)prop-2-enoate
CID 102221027
diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;dihydrate;dihydrochloride
CID 174856611
benzenesulfonic acid;diethyl 2,6-dimethyl-4-[2-[(E)-3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate
CID 56656343
4-[2-(2-cyanoprop-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 67868116
1,2,6-trimethyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-4H-pyridine-3,5-dicarboxylic acid
CID 67896338
diethyl 3,6-dimethyl-4-[2-[(E)-3-oxo-3-prop-1-en-2-yloxyprop-1-enyl]phenyl]-1,4-dihydropyridine-2,5-dicarboxylate
CID 89379650
diethyl 2-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-6-(piperidin-1-ylmethyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 67904905
dimethyl 4-[2-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 141223633
cyclohexyl (E)-3-[2-(difluoromethoxy)-3-methoxyphenyl]prop-2-enoate
CID 60599243
cyclooctyl (4S)-6-methyl-2-oxo-4-phenyl-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 722645
4-(2-cyclopentyloxyphenyl)-6-methyl-2-sulfanylidene-3,4-dihydro-1H-pyrimidine-5-carboxylic acid
CID 88585647

Frequently Asked Questions

What is the IUPAC name of 4-[2-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-[2-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 19811908) is 4-[2-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-[2-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-[2-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2ccccc2/C=C/C(=O)OC2CCCCC2)C(C(=O)O)=C(C)N1.
What is the InChIKey of 4-[2-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is ZZYNLIRJOPEKQD-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H27NO6/c1-14-20(23(27)28)22(21(24(29)30)15(2)25-14)18-11-7-6-8-16(18)12-13-19(26)31-17-9-4-3-5-10-17/h6-8,11-13,17,22,25H,3-5,9-10H2,1-2H3,(H,27,28)(H,29,30)/b13-12+.
What are the key properties of 4-[2-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-[2-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 425.48 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 19811908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).