5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-2-carboxylic acid

C22H28N2O2 — CID 19002108

IUPAC5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-2-carboxylic acid
SMILESC/C(=C\c1cnc(C(=O)O)[nH]1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H28N2O2/c1-13(9-15-12-23-19(24-15)20(25)26)16-11-18-17(10-14(16)2)21(3,4)7-8-22(18,5)6/h9-12H,7-8H2,1-6H3,(H,23,24)(H,25,26)/b13-9+
InChIKeyWUGPEOVXUGKINO-UKTHLTGXSA-N
MW352.48 g/mol
LogP5.33
Rot. Bonds3

About 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-2-carboxylic acid

5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-2-carboxylic acid (PubChem CID 19002108) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-2-carboxylic acid.

Molecular Properties

Compound Name5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-2-carboxylic acid
PubChem CID19002108
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-2-carboxylic acid
SMILESC/C(=C\c1cnc(C(=O)O)[nH]1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H28N2O2/c1-13(9-15-12-23-19(24-15)20(25)26)16-11-18-17(10-14(16)2)21(3,4)7-8-22(18,5)6/h9-12H,7-8H2,1-6H3,(H,23,24)(H,25,26)/b13-9+
InChIKeyWUGPEOVXUGKINO-UKTHLTGXSA-N
XLogP5.33
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500352.48
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-2-carboxylic acid?
The IUPAC name of 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-2-carboxylic acid (CID 19002108) is 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-2-carboxylic acid.
What is the SMILES notation for 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-2-carboxylic acid?
The canonical SMILES for 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-2-carboxylic acid is C/C(=C\c1cnc(C(=O)O)[nH]1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-2-carboxylic acid?
The InChIKey is WUGPEOVXUGKINO-UKTHLTGXSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-13(9-15-12-23-19(24-15)20(25)26)16-11-18-17(10-14(16)2)21(3,4)7-8-22(18,5)6/h9-12H,7-8H2,1-6H3,(H,23,24)(H,25,26)/b13-9+.
What are the key properties of 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-2-carboxylic acid?
5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-2-carboxylic acid has a molecular weight of 352.48 g/mol, XLogP of 5.33, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-2-carboxylic acid is sourced from PubChem (CID 19002108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).