dimethyl 4-[2-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C24H30N2O5 — CID 141223633

IUPACdimethyl 4-[2-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1/C=C/C(=O)NC(C)(C)C
InChIInChI=1S/C24H30N2O5/c1-14-19(22(28)30-6)21(20(15(2)25-14)23(29)31-7)17-11-9-8-10-16(17)12-13-18(27)26-24(3,4)5/h8-13,21,25H,1-7H3,(H,26,27)/b13-12+
InChIKeyBOEIHODMXZLAHY-OUKQBFOZSA-N
MW426.51 g/mol
LogP3.20
Rot. Bonds5

About dimethyl 4-[2-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-[2-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 141223633) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is dimethyl 4-[2-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-[2-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID141223633
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Namedimethyl 4-[2-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1/C=C/C(=O)NC(C)(C)C
InChIInChI=1S/C24H30N2O5/c1-14-19(22(28)30-6)21(20(15(2)25-14)23(29)31-7)17-11-9-8-10-16(17)12-13-18(27)26-24(3,4)5/h8-13,21,25H,1-7H3,(H,26,27)/b13-12+
InChIKeyBOEIHODMXZLAHY-OUKQBFOZSA-N
XLogP3.20
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
dimethyl 4-[2-[bis(trifluoromethyl)amino]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 15209636
diethyl 2-(aminomethyl)-6-methyl-4-[2-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrobromide
CID 67904820
(E)-N-tert-butyl-3-[2-(difluoromethoxy)phenyl]prop-2-enamide
CID 47137697
dimethyl 4-(2,3-dimethoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 4232319
3-O-methyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 3042514
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
4-[2-[(E)-3-cyclohexyloxy-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 19811908
methyl 4-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]benzoate
CID 7987964
CID 70585326
CID 70585326
(Z)-3-[2-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-2-methylprop-2-enoic acid
CID 67904955

Frequently Asked Questions

What is the IUPAC name of dimethyl 4-[2-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-[2-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 141223633) is dimethyl 4-[2-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-[2-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-[2-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1/C=C/C(=O)NC(C)(C)C.
What is the InChIKey of dimethyl 4-[2-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is BOEIHODMXZLAHY-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-14-19(22(28)30-6)21(20(15(2)25-14)23(29)31-7)17-11-9-8-10-16(17)12-13-18(27)26-24(3,4)5/h8-13,21,25H,1-7H3,(H,26,27)/b13-12+.
What are the key properties of dimethyl 4-[2-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-[2-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 426.51 g/mol, XLogP of 3.20, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-[2-[(E)-3-(tert-butylamino)-3-oxoprop-1-enyl]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 141223633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).