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

C22H28N2O2 — CID 19002087

IUPAC2-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-5-carboxylic acid
SMILESC/C(=C\c1ncc(C(=O)O)[nH]1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H28N2O2/c1-13-9-16-17(22(5,6)8-7-21(16,3)4)11-15(13)14(2)10-19-23-12-18(24-19)20(25)26/h9-12H,7-8H2,1-6H3,(H,23,24)(H,25,26)/b14-10+
InChIKeyDYDVTRMDNGTYGL-GXDHUFHOSA-N
MW352.48 g/mol
LogP5.33
Rot. Bonds3

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

2-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-5-carboxylic acid (PubChem CID 19002087) has the molecular formula C22H28N2O2 and a molecular weight of 352.48 g/mol. Its IUPAC name is 2-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-5-carboxylic acid
PubChem CID19002087
Molecular FormulaC22H28N2O2
Molecular Weight352.48 g/mol
Exact Mass352.22
IUPAC Name2-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-5-carboxylic acid
SMILESC/C(=C\c1ncc(C(=O)O)[nH]1)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C22H28N2O2/c1-13-9-16-17(22(5,6)8-7-21(16,3)4)11-15(13)14(2)10-19-23-12-18(24-19)20(25)26/h9-12H,7-8H2,1-6H3,(H,23,24)(H,25,26)/b14-10+
InChIKeyDYDVTRMDNGTYGL-GXDHUFHOSA-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 2-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-5-carboxylic acid (CID 19002087) is 2-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-5-carboxylic acid is C/C(=C\c1ncc(C(=O)O)[nH]1)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 2-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is DYDVTRMDNGTYGL-GXDHUFHOSA-N. The full InChI is InChI=1S/C22H28N2O2/c1-13-9-16-17(22(5,6)8-7-21(16,3)4)11-15(13)14(2)10-19-23-12-18(24-19)20(25)26/h9-12H,7-8H2,1-6H3,(H,23,24)(H,25,26)/b14-10+.
What are the key properties of 2-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-5-carboxylic acid?
2-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-5-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 2-[(E)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 19002087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).