bis(1-propan-2-yloxyethyl) 4-[2-(2-fluorophenoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C31H38FNO7 — CID 67838378

IUPACbis(1-propan-2-yloxyethyl) 4-[2-(2-fluorophenoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC(C)OC(C)C)C(c2ccccc2Oc2ccccc2F)C(C(=O)OC(C)OC(C)C)=C(C)N1
InChIInChI=1S/C31H38FNO7/c1-17(2)36-21(7)38-30(34)27-19(5)33-20(6)28(31(35)39-22(8)37-18(3)4)29(27)23-13-9-11-15-25(23)40-26-16-12-10-14-24(26)32/h9-18,21-22,29,33H,1-8H3
InChIKeyVFCFXWUBOZCCSB-UHFFFAOYSA-N
MW555.64 g/mol
LogP6.48
Rot. Bonds11

About bis(1-propan-2-yloxyethyl) 4-[2-(2-fluorophenoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

bis(1-propan-2-yloxyethyl) 4-[2-(2-fluorophenoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 67838378) has the molecular formula C31H38FNO7 and a molecular weight of 555.64 g/mol. Its IUPAC name is bis(1-propan-2-yloxyethyl) 4-[2-(2-fluorophenoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(1-propan-2-yloxyethyl) 4-[2-(2-fluorophenoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID67838378
Molecular FormulaC31H38FNO7
Molecular Weight555.64 g/mol
Exact Mass555.26
IUPAC Namebis(1-propan-2-yloxyethyl) 4-[2-(2-fluorophenoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCC1=C(C(=O)OC(C)OC(C)C)C(c2ccccc2Oc2ccccc2F)C(C(=O)OC(C)OC(C)C)=C(C)N1
InChIInChI=1S/C31H38FNO7/c1-17(2)36-21(7)38-30(34)27-19(5)33-20(6)28(31(35)39-22(8)37-18(3)4)29(27)23-13-9-11-15-25(23)40-26-16-12-10-14-24(26)32/h9-18,21-22,29,33H,1-8H3
InChIKeyVFCFXWUBOZCCSB-UHFFFAOYSA-N
XLogP6.48
TPSA92.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.64
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-propan-2-yloxyethyl) 4-[2-(2-fluorophenoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(1-propan-2-yloxyethyl) 4-[2-(2-fluorophenoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 67838378) is bis(1-propan-2-yloxyethyl) 4-[2-(2-fluorophenoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(1-propan-2-yloxyethyl) 4-[2-(2-fluorophenoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(1-propan-2-yloxyethyl) 4-[2-(2-fluorophenoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is CC1=C(C(=O)OC(C)OC(C)C)C(c2ccccc2Oc2ccccc2F)C(C(=O)OC(C)OC(C)C)=C(C)N1.
What is the InChIKey of bis(1-propan-2-yloxyethyl) 4-[2-(2-fluorophenoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is VFCFXWUBOZCCSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FNO7/c1-17(2)36-21(7)38-30(34)27-19(5)33-20(6)28(31(35)39-22(8)37-18(3)4)29(27)23-13-9-11-15-25(23)40-26-16-12-10-14-24(26)32/h9-18,21-22,29,33H,1-8H3.
What are the key properties of bis(1-propan-2-yloxyethyl) 4-[2-(2-fluorophenoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
bis(1-propan-2-yloxyethyl) 4-[2-(2-fluorophenoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 555.64 g/mol, XLogP of 6.48, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-propan-2-yloxyethyl) 4-[2-(2-fluorophenoxy)phenyl]-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 67838378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).