5-ethoxycarbonyl-1-(ethoxymethyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylic acid

C27H27NO5 — CID 10527314

IUPAC5-ethoxycarbonyl-1-(ethoxymethyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylic acid
SMILESCCOCN1C(C)=C(C(=O)OCC)C(C#Cc2ccccc2)C(C(=O)O)=C1c1ccccc1
InChIInChI=1S/C27H27NO5/c1-4-32-18-28-19(3)23(27(31)33-5-2)22(17-16-20-12-8-6-9-13-20)24(26(29)30)25(28)21-14-10-7-11-15-21/h6-15,22H,4-5,18H2,1-3H3,(H,29,30)
InChIKeyMKAJQJWETORWFU-UHFFFAOYSA-N
MW445.52 g/mol
LogP4.30
Rot. Bonds7

About 5-ethoxycarbonyl-1-(ethoxymethyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylic acid

5-ethoxycarbonyl-1-(ethoxymethyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylic acid (PubChem CID 10527314) has the molecular formula C27H27NO5 and a molecular weight of 445.52 g/mol. Its IUPAC name is 5-ethoxycarbonyl-1-(ethoxymethyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylic acid.

Molecular Properties

Compound Name5-ethoxycarbonyl-1-(ethoxymethyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylic acid
PubChem CID10527314
Molecular FormulaC27H27NO5
Molecular Weight445.52 g/mol
Exact Mass445.19
IUPAC Name5-ethoxycarbonyl-1-(ethoxymethyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylic acid
SMILESCCOCN1C(C)=C(C(=O)OCC)C(C#Cc2ccccc2)C(C(=O)O)=C1c1ccccc1
InChIInChI=1S/C27H27NO5/c1-4-32-18-28-19(3)23(27(31)33-5-2)22(17-16-20-12-8-6-9-13-20)24(26(29)30)25(28)21-14-10-7-11-15-21/h6-15,22H,4-5,18H2,1-3H3,(H,29,30)
InChIKeyMKAJQJWETORWFU-UHFFFAOYSA-N
XLogP4.30
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 5-ethoxycarbonyl-1-(ethoxymethyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylic acid?
The IUPAC name of 5-ethoxycarbonyl-1-(ethoxymethyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylic acid (CID 10527314) is 5-ethoxycarbonyl-1-(ethoxymethyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylic acid.
What is the SMILES notation for 5-ethoxycarbonyl-1-(ethoxymethyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylic acid?
The canonical SMILES for 5-ethoxycarbonyl-1-(ethoxymethyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylic acid is CCOCN1C(C)=C(C(=O)OCC)C(C#Cc2ccccc2)C(C(=O)O)=C1c1ccccc1.
What is the InChIKey of 5-ethoxycarbonyl-1-(ethoxymethyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylic acid?
The InChIKey is MKAJQJWETORWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27NO5/c1-4-32-18-28-19(3)23(27(31)33-5-2)22(17-16-20-12-8-6-9-13-20)24(26(29)30)25(28)21-14-10-7-11-15-21/h6-15,22H,4-5,18H2,1-3H3,(H,29,30).
What are the key properties of 5-ethoxycarbonyl-1-(ethoxymethyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylic acid?
5-ethoxycarbonyl-1-(ethoxymethyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylic acid has a molecular weight of 445.52 g/mol, XLogP of 4.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxycarbonyl-1-(ethoxymethyl)-6-methyl-2-phenyl-4-(2-phenylethynyl)-4H-pyridine-3-carboxylic acid is sourced from PubChem (CID 10527314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).