3-O-benzyl 5-O-ethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate

C31H29NO4 — CID 5368403

IUPAC3-O-benzyl 5-O-ethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(C)=C(C(=O)OCc2ccccc2)C1/C=C/c1ccccc1
InChIInChI=1S/C31H29NO4/c1-3-35-31(34)28-26(20-19-23-13-7-4-8-14-23)27(30(33)36-21-24-15-9-5-10-16-24)22(2)32-29(28)25-17-11-6-12-18-25/h4-20,26,32H,3,21H2,1-2H3/b20-19+
InChIKeyXCJUPQYHFZRJKT-FMQUCBEESA-N
MW479.58 g/mol
LogP5.91
Rot. Bonds8

About 3-O-benzyl 5-O-ethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate

3-O-benzyl 5-O-ethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 5368403) has the molecular formula C31H29NO4 and a molecular weight of 479.58 g/mol. Its IUPAC name is 3-O-benzyl 5-O-ethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-benzyl 5-O-ethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID5368403
Molecular FormulaC31H29NO4
Molecular Weight479.58 g/mol
Exact Mass479.21
IUPAC Name3-O-benzyl 5-O-ethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)NC(C)=C(C(=O)OCc2ccccc2)C1/C=C/c1ccccc1
InChIInChI=1S/C31H29NO4/c1-3-35-31(34)28-26(20-19-23-13-7-4-8-14-23)27(30(33)36-21-24-15-9-5-10-16-24)22(2)32-29(28)25-17-11-6-12-18-25/h4-20,26,32H,3,21H2,1-2H3/b20-19+
InChIKeyXCJUPQYHFZRJKT-FMQUCBEESA-N
XLogP5.91
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.58
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-O-benzyl 5-O-ethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-benzyl 5-O-ethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate (CID 5368403) is 3-O-benzyl 5-O-ethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-benzyl 5-O-ethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-benzyl 5-O-ethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate is CCOC(=O)C1=C(c2ccccc2)NC(C)=C(C(=O)OCc2ccccc2)C1/C=C/c1ccccc1.
What is the InChIKey of 3-O-benzyl 5-O-ethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is XCJUPQYHFZRJKT-FMQUCBEESA-N. The full InChI is InChI=1S/C31H29NO4/c1-3-35-31(34)28-26(20-19-23-13-7-4-8-14-23)27(30(33)36-21-24-15-9-5-10-16-24)22(2)32-29(28)25-17-11-6-12-18-25/h4-20,26,32H,3,21H2,1-2H3/b20-19+.
What are the key properties of 3-O-benzyl 5-O-ethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-benzyl 5-O-ethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 479.58 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-benzyl 5-O-ethyl 2-methyl-6-phenyl-4-[(E)-2-phenylethenyl]-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 5368403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).