4-(furan-3-yl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid

C22H21NO5 — CID 22949305

IUPAC4-(furan-3-yl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccoc2)C(C(=O)OC/C=C/c2ccccc2)=C(C)N1
InChIInChI=1S/C22H21NO5/c1-14-18(21(24)25)20(17-10-12-27-13-17)19(15(2)23-14)22(26)28-11-6-9-16-7-4-3-5-8-16/h3-10,12-13,20,23H,11H2,1-2H3,(H,24,25)/b9-6+
InChIKeyJBGFFEMSESEXNW-RMKNXTFCSA-N
MW379.41 g/mol
LogP3.86
Rot. Bonds6

About 4-(furan-3-yl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid

4-(furan-3-yl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 22949305) has the molecular formula C22H21NO5 and a molecular weight of 379.41 g/mol. Its IUPAC name is 4-(furan-3-yl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(furan-3-yl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID22949305
Molecular FormulaC22H21NO5
Molecular Weight379.41 g/mol
Exact Mass379.14
IUPAC Name4-(furan-3-yl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccoc2)C(C(=O)OC/C=C/c2ccccc2)=C(C)N1
InChIInChI=1S/C22H21NO5/c1-14-18(21(24)25)20(17-10-12-27-13-17)19(15(2)23-14)22(26)28-11-6-9-16-7-4-3-5-8-16/h3-10,12-13,20,23H,11H2,1-2H3,(H,24,25)/b9-6+
InChIKeyJBGFFEMSESEXNW-RMKNXTFCSA-N
XLogP3.86
TPSA88.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.41
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(furan-3-yl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(furan-3-yl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid (CID 22949305) is 4-(furan-3-yl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(furan-3-yl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(furan-3-yl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2ccoc2)C(C(=O)OC/C=C/c2ccccc2)=C(C)N1.
What is the InChIKey of 4-(furan-3-yl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is JBGFFEMSESEXNW-RMKNXTFCSA-N. The full InChI is InChI=1S/C22H21NO5/c1-14-18(21(24)25)20(17-10-12-27-13-17)19(15(2)23-14)22(26)28-11-6-9-16-7-4-3-5-8-16/h3-10,12-13,20,23H,11H2,1-2H3,(H,24,25)/b9-6+.
What are the key properties of 4-(furan-3-yl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?
4-(furan-3-yl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 379.41 g/mol, XLogP of 3.86, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-3-yl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 22949305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).