diethyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C21H21NO5 — CID 19813398

IUPACdiethyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC#Cc1cccc(C2C(C(=O)OCC)=C(C)NC(C=O)=C2C(=O)OCC)c1
InChIInChI=1S/C21H21NO5/c1-5-14-9-8-10-15(11-14)18-17(20(24)26-6-2)13(4)22-16(12-23)19(18)21(25)27-7-3/h1,8-12,18,22H,6-7H2,2-4H3
InChIKeyNVCVEVOESWUQRV-UHFFFAOYSA-N
MW367.40 g/mol
LogP2.21
Rot. Bonds6

About diethyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

diethyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 19813398) has the molecular formula C21H21NO5 and a molecular weight of 367.40 g/mol. Its IUPAC name is diethyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID19813398
Molecular FormulaC21H21NO5
Molecular Weight367.40 g/mol
Exact Mass367.14
IUPAC Namediethyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESC#Cc1cccc(C2C(C(=O)OCC)=C(C)NC(C=O)=C2C(=O)OCC)c1
InChIInChI=1S/C21H21NO5/c1-5-14-9-8-10-15(11-14)18-17(20(24)26-6-2)13(4)22-16(12-23)19(18)21(25)27-7-3/h1,8-12,18,22H,6-7H2,2-4H3
InChIKeyNVCVEVOESWUQRV-UHFFFAOYSA-N
XLogP2.21
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 19813398) is diethyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is C#Cc1cccc(C2C(C(=O)OCC)=C(C)NC(C=O)=C2C(=O)OCC)c1.
What is the InChIKey of diethyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is NVCVEVOESWUQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO5/c1-5-14-9-8-10-15(11-14)18-17(20(24)26-6-2)13(4)22-16(12-23)19(18)21(25)27-7-3/h1,8-12,18,22H,6-7H2,2-4H3.
What are the key properties of diethyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
diethyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 367.40 g/mol, XLogP of 2.21, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 4-(3-ethynylphenyl)-2-formyl-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 19813398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).