3-O-ethyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

C21H23NO5 — CID 3042519

IUPAC3-O-ethyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC#CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1OC
InChIInChI=1S/C21H23NO5/c1-6-12-27-21(24)18-14(4)22-13(3)17(20(23)26-7-2)19(18)15-10-8-9-11-16(15)25-5/h1,8-11,19,22H,7,12H2,2-5H3
InChIKeyHJNACVRPYYOCBU-UHFFFAOYSA-N
MW369.42 g/mol
LogP2.67
Rot. Bonds6

About 3-O-ethyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate

3-O-ethyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 3042519) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is 3-O-ethyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID3042519
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Name3-O-ethyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC#CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1OC
InChIInChI=1S/C21H23NO5/c1-6-12-27-21(24)18-14(4)22-13(3)17(20(23)26-7-2)19(18)15-10-8-9-11-16(15)25-5/h1,8-11,19,22H,7,12H2,2-5H3
InChIKeyHJNACVRPYYOCBU-UHFFFAOYSA-N
XLogP2.67
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 3042519) is 3-O-ethyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is C#CCOC(=O)C1=C(C)NC(C)=C(C(=O)OCC)C1c1ccccc1OC.
What is the InChIKey of 3-O-ethyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is HJNACVRPYYOCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO5/c1-6-12-27-21(24)18-14(4)22-13(3)17(20(23)26-7-2)19(18)15-10-8-9-11-16(15)25-5/h1,8-11,19,22H,7,12H2,2-5H3.
What are the key properties of 3-O-ethyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 369.42 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-prop-2-ynyl 4-(2-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 3042519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).