6-[2-(3,3,4,4,7-pentamethyl-2H-chromen-6-yl)ethynyl]pyridine-3-carboxylic acid

C22H23NO3 — CID 18989939

IUPAC6-[2-(3,3,4,4,7-pentamethyl-2H-chromen-6-yl)ethynyl]pyridine-3-carboxylic acid
SMILESCc1cc2c(cc1C#Cc1ccc(C(=O)O)cn1)C(C)(C)C(C)(C)CO2
InChIInChI=1S/C22H23NO3/c1-14-10-19-18(22(4,5)21(2,3)13-26-19)11-15(14)6-8-17-9-7-16(12-23-17)20(24)25/h7,9-12H,13H2,1-5H3,(H,24,25)
InChIKeyOTTGKUDCTREYTL-UHFFFAOYSA-N
MW349.43 g/mol
LogP4.18
Rot. Bonds1

About 6-[2-(3,3,4,4,7-pentamethyl-2H-chromen-6-yl)ethynyl]pyridine-3-carboxylic acid

6-[2-(3,3,4,4,7-pentamethyl-2H-chromen-6-yl)ethynyl]pyridine-3-carboxylic acid (PubChem CID 18989939) has the molecular formula C22H23NO3 and a molecular weight of 349.43 g/mol. Its IUPAC name is 6-[2-(3,3,4,4,7-pentamethyl-2H-chromen-6-yl)ethynyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[2-(3,3,4,4,7-pentamethyl-2H-chromen-6-yl)ethynyl]pyridine-3-carboxylic acid
PubChem CID18989939
Molecular FormulaC22H23NO3
Molecular Weight349.43 g/mol
Exact Mass349.17
IUPAC Name6-[2-(3,3,4,4,7-pentamethyl-2H-chromen-6-yl)ethynyl]pyridine-3-carboxylic acid
SMILESCc1cc2c(cc1C#Cc1ccc(C(=O)O)cn1)C(C)(C)C(C)(C)CO2
InChIInChI=1S/C22H23NO3/c1-14-10-19-18(22(4,5)21(2,3)13-26-19)11-15(14)6-8-17-9-7-16(12-23-17)20(24)25/h7,9-12H,13H2,1-5H3,(H,24,25)
InChIKeyOTTGKUDCTREYTL-UHFFFAOYSA-N
XLogP4.18
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-[2-(3,3,4,4,7-pentamethyl-2H-chromen-6-yl)ethynyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[2-(3,3,4,4,7-pentamethyl-2H-chromen-6-yl)ethynyl]pyridine-3-carboxylic acid (CID 18989939) is 6-[2-(3,3,4,4,7-pentamethyl-2H-chromen-6-yl)ethynyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[2-(3,3,4,4,7-pentamethyl-2H-chromen-6-yl)ethynyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[2-(3,3,4,4,7-pentamethyl-2H-chromen-6-yl)ethynyl]pyridine-3-carboxylic acid is Cc1cc2c(cc1C#Cc1ccc(C(=O)O)cn1)C(C)(C)C(C)(C)CO2.
What is the InChIKey of 6-[2-(3,3,4,4,7-pentamethyl-2H-chromen-6-yl)ethynyl]pyridine-3-carboxylic acid?
The InChIKey is OTTGKUDCTREYTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO3/c1-14-10-19-18(22(4,5)21(2,3)13-26-19)11-15(14)6-8-17-9-7-16(12-23-17)20(24)25/h7,9-12H,13H2,1-5H3,(H,24,25).
What are the key properties of 6-[2-(3,3,4,4,7-pentamethyl-2H-chromen-6-yl)ethynyl]pyridine-3-carboxylic acid?
6-[2-(3,3,4,4,7-pentamethyl-2H-chromen-6-yl)ethynyl]pyridine-3-carboxylic acid has a molecular weight of 349.43 g/mol, XLogP of 4.18, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(3,3,4,4,7-pentamethyl-2H-chromen-6-yl)ethynyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 18989939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).