6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylic acid

C23H27NO2 — CID 10360455

IUPAC6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylic acid
SMILESC=C(c1ccc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H27NO2/c1-14-11-18-19(23(5,6)10-9-22(18,3)4)12-17(14)15(2)20-8-7-16(13-24-20)21(25)26/h7-8,11-13H,2,9-10H2,1,3-6H3,(H,25,26)
InChIKeyALRYLNXZUBATMZ-UHFFFAOYSA-N
MW349.47 g/mol
LogP5.50
Rot. Bonds3

About 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylic acid

6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylic acid (PubChem CID 10360455) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylic acid
PubChem CID10360455
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylic acid
SMILESC=C(c1ccc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H27NO2/c1-14-11-18-19(23(5,6)10-9-22(18,3)4)12-17(14)15(2)20-8-7-16(13-24-20)21(25)26/h7-8,11-13H,2,9-10H2,1,3-6H3,(H,25,26)
InChIKeyALRYLNXZUBATMZ-UHFFFAOYSA-N
XLogP5.50
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylic acid (CID 10360455) is 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylic acid is C=C(c1ccc(C(=O)O)cn1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylic acid?
The InChIKey is ALRYLNXZUBATMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO2/c1-14-11-18-19(23(5,6)10-9-22(18,3)4)12-17(14)15(2)20-8-7-16(13-24-20)21(25)26/h7-8,11-13H,2,9-10H2,1,3-6H3,(H,25,26).
What are the key properties of 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylic acid?
6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylic acid has a molecular weight of 349.47 g/mol, XLogP of 5.50, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)ethenyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 10360455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).