dimethyl 4-(4-fluoro-3-phenoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C23H22FNO5 — CID 1305464

IUPACdimethyl 4-(4-fluoro-3-phenoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C23H22FNO5/c1-13-19(22(26)28-3)21(20(14(2)25-13)23(27)29-4)15-10-11-17(24)18(12-15)30-16-8-6-5-7-9-16/h5-12,21,25H,1-4H3
InChIKeyRCCQZYVPZPOAAN-UHFFFAOYSA-N
MW411.43 g/mol
LogP4.20
Rot. Bonds5

About dimethyl 4-(4-fluoro-3-phenoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

dimethyl 4-(4-fluoro-3-phenoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 1305464) has the molecular formula C23H22FNO5 and a molecular weight of 411.43 g/mol. Its IUPAC name is dimethyl 4-(4-fluoro-3-phenoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl 4-(4-fluoro-3-phenoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID1305464
Molecular FormulaC23H22FNO5
Molecular Weight411.43 g/mol
Exact Mass411.15
IUPAC Namedimethyl 4-(4-fluoro-3-phenoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(F)c(Oc2ccccc2)c1
InChIInChI=1S/C23H22FNO5/c1-13-19(22(26)28-3)21(20(14(2)25-13)23(27)29-4)15-10-11-17(24)18(12-15)30-16-8-6-5-7-9-16/h5-12,21,25H,1-4H3
InChIKeyRCCQZYVPZPOAAN-UHFFFAOYSA-N
XLogP4.20
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.43
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 4-(4-fluoro-3-phenoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of dimethyl 4-(4-fluoro-3-phenoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 1305464) is dimethyl 4-(4-fluoro-3-phenoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for dimethyl 4-(4-fluoro-3-phenoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for dimethyl 4-(4-fluoro-3-phenoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccc(F)c(Oc2ccccc2)c1.
What is the InChIKey of dimethyl 4-(4-fluoro-3-phenoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is RCCQZYVPZPOAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FNO5/c1-13-19(22(26)28-3)21(20(14(2)25-13)23(27)29-4)15-10-11-17(24)18(12-15)30-16-8-6-5-7-9-16/h5-12,21,25H,1-4H3.
What are the key properties of dimethyl 4-(4-fluoro-3-phenoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
dimethyl 4-(4-fluoro-3-phenoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 411.43 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-(4-fluoro-3-phenoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 1305464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).