5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate

C25H25F2NO4 — CID 15817268

IUPAC5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(C)C)NC(c2ccc(F)cc2)=C(C(=O)OC)C1c1ccc(F)cc1
InChIInChI=1S/C25H25F2NO4/c1-5-32-25(30)20-19(15-6-10-17(26)11-7-15)21(24(29)31-4)23(28-22(20)14(2)3)16-8-12-18(27)13-9-16/h6-14,19,28H,5H2,1-4H3
InChIKeyNXZAFWBHFARCLC-UHFFFAOYSA-N
MW441.47 g/mol
LogP4.71
Rot. Bonds6

About 5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 15817268) has the molecular formula C25H25F2NO4 and a molecular weight of 441.47 g/mol. Its IUPAC name is 5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID15817268
Molecular FormulaC25H25F2NO4
Molecular Weight441.47 g/mol
Exact Mass441.18
IUPAC Name5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C(C)C)NC(c2ccc(F)cc2)=C(C(=O)OC)C1c1ccc(F)cc1
InChIInChI=1S/C25H25F2NO4/c1-5-32-25(30)20-19(15-6-10-17(26)11-7-15)21(24(29)31-4)23(28-22(20)14(2)3)16-8-12-18(27)13-9-16/h6-14,19,28H,5H2,1-4H3
InChIKeyNXZAFWBHFARCLC-UHFFFAOYSA-N
XLogP4.71
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.47
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate (CID 15817268) is 5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C(C)C)NC(c2ccc(F)cc2)=C(C(=O)OC)C1c1ccc(F)cc1.
What is the InChIKey of 5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is NXZAFWBHFARCLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F2NO4/c1-5-32-25(30)20-19(15-6-10-17(26)11-7-15)21(24(29)31-4)23(28-22(20)14(2)3)16-8-12-18(27)13-9-16/h6-14,19,28H,5H2,1-4H3.
What are the key properties of 5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 441.47 g/mol, XLogP of 4.71, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-methyl 2,4-bis(4-fluorophenyl)-6-propan-2-yl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 15817268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).