diethyl 1-(4-cyclopenta-1,3-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate

C28H29NO5 — CID 4921548

IUPACdiethyl 1-(4-cyclopenta-1,3-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(C3=CC=CC3)cc2)C(C)=C(C(=O)OCC)C1c1ccco1
InChIInChI=1S/C28H29NO5/c1-5-32-27(30)24-18(3)29(22-15-13-21(14-16-22)20-10-7-8-11-20)19(4)25(28(31)33-6-2)26(24)23-12-9-17-34-23/h7-10,12-17,26H,5-6,11H2,1-4H3
InChIKeyOMANOBXCUHDGCA-UHFFFAOYSA-N
MW459.54 g/mol
LogP5.90
Rot. Bonds7

About diethyl 1-(4-cyclopenta-1,3-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate

diethyl 1-(4-cyclopenta-1,3-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate (PubChem CID 4921548) has the molecular formula C28H29NO5 and a molecular weight of 459.54 g/mol. Its IUPAC name is diethyl 1-(4-cyclopenta-1,3-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-(4-cyclopenta-1,3-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
PubChem CID4921548
Molecular FormulaC28H29NO5
Molecular Weight459.54 g/mol
Exact Mass459.20
IUPAC Namediethyl 1-(4-cyclopenta-1,3-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate
SMILESCCOC(=O)C1=C(C)N(c2ccc(C3=CC=CC3)cc2)C(C)=C(C(=O)OCC)C1c1ccco1
InChIInChI=1S/C28H29NO5/c1-5-32-27(30)24-18(3)29(22-15-13-21(14-16-22)20-10-7-8-11-20)19(4)25(28(31)33-6-2)26(24)23-12-9-17-34-23/h7-10,12-17,26H,5-6,11H2,1-4H3
InChIKeyOMANOBXCUHDGCA-UHFFFAOYSA-N
XLogP5.90
TPSA68.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.54
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of diethyl 1-(4-cyclopenta-1,3-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The IUPAC name of diethyl 1-(4-cyclopenta-1,3-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate (CID 4921548) is diethyl 1-(4-cyclopenta-1,3-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate.
What is the SMILES notation for diethyl 1-(4-cyclopenta-1,3-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The canonical SMILES for diethyl 1-(4-cyclopenta-1,3-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate is CCOC(=O)C1=C(C)N(c2ccc(C3=CC=CC3)cc2)C(C)=C(C(=O)OCC)C1c1ccco1.
What is the InChIKey of diethyl 1-(4-cyclopenta-1,3-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
The InChIKey is OMANOBXCUHDGCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29NO5/c1-5-32-27(30)24-18(3)29(22-15-13-21(14-16-22)20-10-7-8-11-20)19(4)25(28(31)33-6-2)26(24)23-12-9-17-34-23/h7-10,12-17,26H,5-6,11H2,1-4H3.
What are the key properties of diethyl 1-(4-cyclopenta-1,3-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate?
diethyl 1-(4-cyclopenta-1,3-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate has a molecular weight of 459.54 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-(4-cyclopenta-1,3-dien-1-ylphenyl)-4-(furan-2-yl)-2,6-dimethyl-4H-pyridine-3,5-dicarboxylate is sourced from PubChem (CID 4921548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).