5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]pyridine-2-carboxylic acid

C23H25NO2 — CID 18357898

IUPAC5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]pyridine-2-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(CC#Cc3ccc(C(=O)O)nc3)ccc21
InChIInChI=1S/C23H25NO2/c1-22(2)12-13-23(3,4)19-14-16(8-10-18(19)22)6-5-7-17-9-11-20(21(25)26)24-15-17/h8-11,14-15H,6,12-13H2,1-4H3,(H,25,26)
InChIKeyUDNAUBKRFVUBNO-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.72
Rot. Bonds2

About 5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]pyridine-2-carboxylic acid

5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]pyridine-2-carboxylic acid (PubChem CID 18357898) has the molecular formula C23H25NO2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]pyridine-2-carboxylic acid
PubChem CID18357898
Molecular FormulaC23H25NO2
Molecular Weight347.46 g/mol
Exact Mass347.19
IUPAC Name5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]pyridine-2-carboxylic acid
SMILESCC1(C)CCC(C)(C)c2cc(CC#Cc3ccc(C(=O)O)nc3)ccc21
InChIInChI=1S/C23H25NO2/c1-22(2)12-13-23(3,4)19-14-16(8-10-18(19)22)6-5-7-17-9-11-20(21(25)26)24-15-17/h8-11,14-15H,6,12-13H2,1-4H3,(H,25,26)
InChIKeyUDNAUBKRFVUBNO-UHFFFAOYSA-N
XLogP4.72
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]pyridine-2-carboxylic acid (CID 18357898) is 5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]pyridine-2-carboxylic acid is CC1(C)CCC(C)(C)c2cc(CC#Cc3ccc(C(=O)O)nc3)ccc21.
What is the InChIKey of 5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]pyridine-2-carboxylic acid?
The InChIKey is UDNAUBKRFVUBNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO2/c1-22(2)12-13-23(3,4)19-14-16(8-10-18(19)22)6-5-7-17-9-11-20(21(25)26)24-15-17/h8-11,14-15H,6,12-13H2,1-4H3,(H,25,26).
What are the key properties of 5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]pyridine-2-carboxylic acid?
5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]pyridine-2-carboxylic acid has a molecular weight of 347.46 g/mol, XLogP of 4.72, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)prop-1-ynyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 18357898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).