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

C24H22FNO4 — CID 22949304

IUPAC4-(3-fluorophenyl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(F)c2)C(C(=O)OC/C=C/c2ccccc2)=C(C)N1
InChIInChI=1S/C24H22FNO4/c1-15-20(23(27)28)22(18-11-6-12-19(25)14-18)21(16(2)26-15)24(29)30-13-7-10-17-8-4-3-5-9-17/h3-12,14,22,26H,13H2,1-2H3,(H,27,28)/b10-7+
InChIKeyYZEIISKSBLHAIM-JXMROGBWSA-N
MW407.44 g/mol
LogP4.40
Rot. Bonds6

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

4-(3-fluorophenyl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid (PubChem CID 22949304) has the molecular formula C24H22FNO4 and a molecular weight of 407.44 g/mol. Its IUPAC name is 4-(3-fluorophenyl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid.

Molecular Properties

Compound Name4-(3-fluorophenyl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
PubChem CID22949304
Molecular FormulaC24H22FNO4
Molecular Weight407.44 g/mol
Exact Mass407.15
IUPAC Name4-(3-fluorophenyl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid
SMILESCC1=C(C(=O)O)C(c2cccc(F)c2)C(C(=O)OC/C=C/c2ccccc2)=C(C)N1
InChIInChI=1S/C24H22FNO4/c1-15-20(23(27)28)22(18-11-6-12-19(25)14-18)21(16(2)26-15)24(29)30-13-7-10-17-8-4-3-5-9-17/h3-12,14,22,26H,13H2,1-2H3,(H,27,28)/b10-7+
InChIKeyYZEIISKSBLHAIM-JXMROGBWSA-N
XLogP4.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.44
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-fluorophenyl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?
The IUPAC name of 4-(3-fluorophenyl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid (CID 22949304) is 4-(3-fluorophenyl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid.
What is the SMILES notation for 4-(3-fluorophenyl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?
The canonical SMILES for 4-(3-fluorophenyl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid is CC1=C(C(=O)O)C(c2cccc(F)c2)C(C(=O)OC/C=C/c2ccccc2)=C(C)N1.
What is the InChIKey of 4-(3-fluorophenyl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?
The InChIKey is YZEIISKSBLHAIM-JXMROGBWSA-N. The full InChI is InChI=1S/C24H22FNO4/c1-15-20(23(27)28)22(18-11-6-12-19(25)14-18)21(16(2)26-15)24(29)30-13-7-10-17-8-4-3-5-9-17/h3-12,14,22,26H,13H2,1-2H3,(H,27,28)/b10-7+.
What are the key properties of 4-(3-fluorophenyl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid?
4-(3-fluorophenyl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid has a molecular weight of 407.44 g/mol, XLogP of 4.40, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-fluorophenyl)-2,6-dimethyl-5-[(E)-3-phenylprop-2-enoxy]carbonyl-1,4-dihydropyridine-3-carboxylic acid is sourced from PubChem (CID 22949304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).