3-O-(2-phenoxyethyl) 5-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C26H27F2NO5 — CID 22923928

IUPAC3-O-(2-phenoxyethyl) 5-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCOc2ccccc2)C(c2cc(F)ccc2F)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C26H27F2NO5/c1-15(2)34-26(31)23-17(4)29-16(3)22(24(23)20-14-18(27)10-11-21(20)28)25(30)33-13-12-32-19-8-6-5-7-9-19/h5-11,14-15,24,29H,12-13H2,1-4H3
InChIKeySZSMMVWIISBTCC-UHFFFAOYSA-N
MW471.50 g/mol
LogP4.77
Rot. Bonds8

About 3-O-(2-phenoxyethyl) 5-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-(2-phenoxyethyl) 5-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 22923928) has the molecular formula C26H27F2NO5 and a molecular weight of 471.50 g/mol. Its IUPAC name is 3-O-(2-phenoxyethyl) 5-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-(2-phenoxyethyl) 5-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID22923928
Molecular FormulaC26H27F2NO5
Molecular Weight471.50 g/mol
Exact Mass471.19
IUPAC Name3-O-(2-phenoxyethyl) 5-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OCCOc2ccccc2)C(c2cc(F)ccc2F)C(C(=O)OC(C)C)=C(C)N1
InChIInChI=1S/C26H27F2NO5/c1-15(2)34-26(31)23-17(4)29-16(3)22(24(23)20-14-18(27)10-11-21(20)28)25(30)33-13-12-32-19-8-6-5-7-9-19/h5-11,14-15,24,29H,12-13H2,1-4H3
InChIKeySZSMMVWIISBTCC-UHFFFAOYSA-N
XLogP4.77
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.50
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-O-(2-phenoxyethyl) 5-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-(2-phenoxyethyl) 5-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 22923928) is 3-O-(2-phenoxyethyl) 5-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-(2-phenoxyethyl) 5-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-(2-phenoxyethyl) 5-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OCCOc2ccccc2)C(c2cc(F)ccc2F)C(C(=O)OC(C)C)=C(C)N1.
What is the InChIKey of 3-O-(2-phenoxyethyl) 5-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is SZSMMVWIISBTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F2NO5/c1-15(2)34-26(31)23-17(4)29-16(3)22(24(23)20-14-18(27)10-11-21(20)28)25(30)33-13-12-32-19-8-6-5-7-9-19/h5-11,14-15,24,29H,12-13H2,1-4H3.
What are the key properties of 3-O-(2-phenoxyethyl) 5-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-(2-phenoxyethyl) 5-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 471.50 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-(2-phenoxyethyl) 5-O-propan-2-yl 4-(2,5-difluorophenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 22923928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).