bis(prop-2-enyl) 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

C27H27NO5 — CID 3623916

IUPACbis(prop-2-enyl) 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H27NO5/c1-5-15-31-26(29)23-18(3)28-19(4)24(27(30)32-16-6-2)25(23)20-11-10-14-22(17-20)33-21-12-8-7-9-13-21/h5-14,17,25,28H,1-2,15-16H2,3-4H3
InChIKeyKQHXNOPSPSWLIW-UHFFFAOYSA-N
MW445.52 g/mol
LogP5.17
Rot. Bonds9

About bis(prop-2-enyl) 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate

bis(prop-2-enyl) 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 3623916) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is bis(prop-2-enyl) 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namebis(prop-2-enyl) 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID3623916
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Namebis(prop-2-enyl) 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C27H27NO5/c1-5-15-31-26(29)23-18(3)28-19(4)24(27(30)32-16-6-2)25(23)20-11-10-14-22(17-20)33-21-12-8-7-9-13-21/h5-14,17,25,28H,1-2,15-16H2,3-4H3
InChIKeyKQHXNOPSPSWLIW-UHFFFAOYSA-N
XLogP5.17
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.52
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis(prop-2-enyl) 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of bis(prop-2-enyl) 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate (CID 3623916) is bis(prop-2-enyl) 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for bis(prop-2-enyl) 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for bis(prop-2-enyl) 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is C=CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC=C)C1c1cccc(Oc2ccccc2)c1.
What is the InChIKey of bis(prop-2-enyl) 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is KQHXNOPSPSWLIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c1-5-15-31-26(29)23-18(3)28-19(4)24(27(30)32-16-6-2)25(23)20-11-10-14-22(17-20)33-21-12-8-7-9-13-21/h5-14,17,25,28H,1-2,15-16H2,3-4H3.
What are the key properties of bis(prop-2-enyl) 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate?
bis(prop-2-enyl) 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 445.52 g/mol, XLogP of 5.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(prop-2-enyl) 2,6-dimethyl-4-(3-phenoxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 3623916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).