4-[2-(acetyloxymethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

C18H19NO6 — CID 70457655

IUPAC4-[2-(acetyloxymethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC(=O)OCc1ccccc1C1C(C(=O)O)=C(C)NC(C)=C1C(=O)O
InChIInChI=1S/C18H19NO6/c1-9-14(17(21)22)16(15(18(23)24)10(2)19-9)13-7-5-4-6-12(13)8-25-11(3)20/h4-7,16,19H,8H2,1-3H3,(H,21,22)(H,23,24)
InChIKeySDESMGSXXDGNHG-UHFFFAOYSA-N
MW345.35 g/mol
LogP2.15
Rot. Bonds5

About 4-[2-(acetyloxymethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid

4-[2-(acetyloxymethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (PubChem CID 70457655) has the molecular formula C18H19NO6 and a molecular weight of 345.35 g/mol. Its IUPAC name is 4-[2-(acetyloxymethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-(acetyloxymethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
PubChem CID70457655
Molecular FormulaC18H19NO6
Molecular Weight345.35 g/mol
Exact Mass345.12
IUPAC Name4-[2-(acetyloxymethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
SMILESCC(=O)OCc1ccccc1C1C(C(=O)O)=C(C)NC(C)=C1C(=O)O
InChIInChI=1S/C18H19NO6/c1-9-14(17(21)22)16(15(18(23)24)10(2)19-9)13-7-5-4-6-12(13)8-25-11(3)20/h4-7,16,19H,8H2,1-3H3,(H,21,22)(H,23,24)
InChIKeySDESMGSXXDGNHG-UHFFFAOYSA-N
XLogP2.15
TPSA112.93 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[(2-chlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 150921349
4-(2-butoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 173370763
2,6-dimethyl-4-(2-methylsulfinylphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 21422156
ethane;(2-methylphenyl)methyl acetate
CID 143177732
(2-sulfanylphenyl)methyl acetate
CID 118370744
2,6-dimethyl-4-[2-(2-phenylethynyl)phenyl]-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 23038910
4-[2-[(3,4-dichlorophenyl)methoxy]phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 150053756
4-(2-iodophenyl)-2,5,6-trimethyl-1,4-dihydropyridine-3-carboxylic acid
CID 70339062
4-[2-(2-cyanoprop-1-enyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 67868116
2,6-dimethyl-4-(4-phenylmethoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylic acid
CID 151797160
[2-(bromomethyl)phenyl]methyl acetate
CID 14921817
(4R)-5-methoxycarbonyl-2,6-dimethyl-4-phenyl-1,4-dihydropyridine-3-carboxylic acid
CID 15004146

Frequently Asked Questions

What is the IUPAC name of 4-[2-(acetyloxymethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The IUPAC name of 4-[2-(acetyloxymethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid (CID 70457655) is 4-[2-(acetyloxymethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 4-[2-(acetyloxymethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The canonical SMILES for 4-[2-(acetyloxymethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is CC(=O)OCc1ccccc1C1C(C(=O)O)=C(C)NC(C)=C1C(=O)O.
What is the InChIKey of 4-[2-(acetyloxymethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
The InChIKey is SDESMGSXXDGNHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NO6/c1-9-14(17(21)22)16(15(18(23)24)10(2)19-9)13-7-5-4-6-12(13)8-25-11(3)20/h4-7,16,19H,8H2,1-3H3,(H,21,22)(H,23,24).
What are the key properties of 4-[2-(acetyloxymethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid?
4-[2-(acetyloxymethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid has a molecular weight of 345.35 g/mol, XLogP of 2.15, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(acetyloxymethyl)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 70457655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).