(Z)-3-[2-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-2-methylprop-2-enoic acid

C23H27NO6 — CID 67904955

IUPAC(Z)-3-[2-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-2-methylprop-2-enoic acid
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C(/C)C(=O)O
InChIInChI=1S/C23H27NO6/c1-6-29-22(27)18-14(4)24-15(5)19(23(28)30-7-2)20(18)17-11-9-8-10-16(17)12-13(3)21(25)26/h8-12,20,24H,6-7H2,1-5H3,(H,25,26)/b13-12-
InChIKeyUVIQIWYEEVDZLW-SEYXRHQNSA-N
MW413.47 g/mol
LogP3.54
Rot. Bonds7

About (Z)-3-[2-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-2-methylprop-2-enoic acid

(Z)-3-[2-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-2-methylprop-2-enoic acid (PubChem CID 67904955) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is (Z)-3-[2-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-2-methylprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-[2-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-2-methylprop-2-enoic acid
PubChem CID67904955
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Name(Z)-3-[2-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-2-methylprop-2-enoic acid
SMILESCCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C(/C)C(=O)O
InChIInChI=1S/C23H27NO6/c1-6-29-22(27)18-14(4)24-15(5)19(23(28)30-7-2)20(18)17-11-9-8-10-16(17)12-13(3)21(25)26/h8-12,20,24H,6-7H2,1-5H3,(H,25,26)/b13-12-
InChIKeyUVIQIWYEEVDZLW-SEYXRHQNSA-N
XLogP3.54
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 53.54
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 4-[2-(2-ethoxycarbonylbut-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 67905028
diethyl 4-[2-(3-ethoxy-2-methyl-3-oxoprop-1-enyl)phenyl]-2-methyl-6-(methylaminomethyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 67904909
diethyl 4-(2-aminophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 13374598
diethyl 2-[(dimethylamino)methyl]-6-methyl-4-[2-[(E)-2-methyl-3-oxo-3-pentoxyprop-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 139644773
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
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
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
diethyl 2,4,6-trimethyl-1,4-dihydropyridine-3,5-dicarboxylate;ethyl benzoate
CID 91927684
4-[2-(2-cyanoprop-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 67868116
ethyl 4-hydroxy-2-methyl-1,4-dihydroquinoline-3-carboxylate
CID 140989258
diethyl 2-methyl-6-(methylaminomethyl)-4-[2-[(E)-2-propoxycarbonylbut-1-enyl]phenyl]-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
CID 14208988
ethyl 5-ethyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylate
CID 170528717

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[2-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-2-methylprop-2-enoic acid?
The IUPAC name of (Z)-3-[2-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-2-methylprop-2-enoic acid (CID 67904955) is (Z)-3-[2-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-2-methylprop-2-enoic acid.
What is the SMILES notation for (Z)-3-[2-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-2-methylprop-2-enoic acid?
The canonical SMILES for (Z)-3-[2-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-2-methylprop-2-enoic acid is CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1/C=C(/C)C(=O)O.
What is the InChIKey of (Z)-3-[2-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-2-methylprop-2-enoic acid?
The InChIKey is UVIQIWYEEVDZLW-SEYXRHQNSA-N. The full InChI is InChI=1S/C23H27NO6/c1-6-29-22(27)18-14(4)24-15(5)19(23(28)30-7-2)20(18)17-11-9-8-10-16(17)12-13(3)21(25)26/h8-12,20,24H,6-7H2,1-5H3,(H,25,26)/b13-12-.
What are the key properties of (Z)-3-[2-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-2-methylprop-2-enoic acid?
(Z)-3-[2-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-2-methylprop-2-enoic acid has a molecular weight of 413.47 g/mol, XLogP of 3.54, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[2-[3,5-bis(ethoxycarbonyl)-2,6-dimethyl-1,4-dihydropyridin-4-yl]phenyl]-2-methylprop-2-enoic acid is sourced from PubChem (CID 67904955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).