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

C28H32FNO5 — CID 19980467

IUPAC3-O-ethyl 5-O-propan-2-yl 4-(4-fluorophenyl)-2-(3-hydroxy-3-phenylpropyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CCC(O)c2ccccc2)NC(C)=C(C(=O)OC(C)C)C1c1ccc(F)cc1
InChIInChI=1S/C28H32FNO5/c1-5-34-27(32)26-22(15-16-23(31)19-9-7-6-8-10-19)30-18(4)24(28(33)35-17(2)3)25(26)20-11-13-21(29)14-12-20/h6-14,17,23,25,30-31H,5,15-16H2,1-4H3
InChIKeyLPNDJNDOSYMFAK-UHFFFAOYSA-N
MW481.56 g/mol
LogP5.07
Rot. Bonds9

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

3-O-ethyl 5-O-propan-2-yl 4-(4-fluorophenyl)-2-(3-hydroxy-3-phenylpropyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19980467) has the molecular formula C28H32FNO5 and a molecular weight of 481.56 g/mol. Its IUPAC name is 3-O-ethyl 5-O-propan-2-yl 4-(4-fluorophenyl)-2-(3-hydroxy-3-phenylpropyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-propan-2-yl 4-(4-fluorophenyl)-2-(3-hydroxy-3-phenylpropyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID19980467
Molecular FormulaC28H32FNO5
Molecular Weight481.56 g/mol
Exact Mass481.23
IUPAC Name3-O-ethyl 5-O-propan-2-yl 4-(4-fluorophenyl)-2-(3-hydroxy-3-phenylpropyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(CCC(O)c2ccccc2)NC(C)=C(C(=O)OC(C)C)C1c1ccc(F)cc1
InChIInChI=1S/C28H32FNO5/c1-5-34-27(32)26-22(15-16-23(31)19-9-7-6-8-10-19)30-18(4)24(28(33)35-17(2)3)25(26)20-11-13-21(29)14-12-20/h6-14,17,23,25,30-31H,5,15-16H2,1-4H3
InChIKeyLPNDJNDOSYMFAK-UHFFFAOYSA-N
XLogP5.07
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.56
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-propan-2-yl 4-(4-fluorophenyl)-2-(3-hydroxy-3-phenylpropyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-propan-2-yl 4-(4-fluorophenyl)-2-(3-hydroxy-3-phenylpropyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 19980467) is 3-O-ethyl 5-O-propan-2-yl 4-(4-fluorophenyl)-2-(3-hydroxy-3-phenylpropyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-propan-2-yl 4-(4-fluorophenyl)-2-(3-hydroxy-3-phenylpropyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-propan-2-yl 4-(4-fluorophenyl)-2-(3-hydroxy-3-phenylpropyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(CCC(O)c2ccccc2)NC(C)=C(C(=O)OC(C)C)C1c1ccc(F)cc1.
What is the InChIKey of 3-O-ethyl 5-O-propan-2-yl 4-(4-fluorophenyl)-2-(3-hydroxy-3-phenylpropyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is LPNDJNDOSYMFAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FNO5/c1-5-34-27(32)26-22(15-16-23(31)19-9-7-6-8-10-19)30-18(4)24(28(33)35-17(2)3)25(26)20-11-13-21(29)14-12-20/h6-14,17,23,25,30-31H,5,15-16H2,1-4H3.
What are the key properties of 3-O-ethyl 5-O-propan-2-yl 4-(4-fluorophenyl)-2-(3-hydroxy-3-phenylpropyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-propan-2-yl 4-(4-fluorophenyl)-2-(3-hydroxy-3-phenylpropyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 481.56 g/mol, XLogP of 5.07, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-propan-2-yl 4-(4-fluorophenyl)-2-(3-hydroxy-3-phenylpropyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19980467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).