3-methyl-2-[(Z)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]imidazole-4-carboxylic acid

C23H30N2O2 — CID 67780980

IUPAC3-methyl-2-[(Z)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]imidazole-4-carboxylic acid
SMILESC/C(=C/c1ncc(C(=O)O)n1C)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H30N2O2/c1-14-10-17-18(23(5,6)9-8-22(17,3)4)12-16(14)15(2)11-20-24-13-19(21(26)27)25(20)7/h10-13H,8-9H2,1-7H3,(H,26,27)/b15-11-
InChIKeyVSSIOFZOMZHQEU-PTNGSMBKSA-N
MW366.51 g/mol
LogP5.34
Rot. Bonds3

About 3-methyl-2-[(Z)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]imidazole-4-carboxylic acid

3-methyl-2-[(Z)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]imidazole-4-carboxylic acid (PubChem CID 67780980) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 3-methyl-2-[(Z)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-methyl-2-[(Z)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]imidazole-4-carboxylic acid
PubChem CID67780980
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name3-methyl-2-[(Z)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]imidazole-4-carboxylic acid
SMILESC/C(=C/c1ncc(C(=O)O)n1C)c1cc2c(cc1C)C(C)(C)CCC2(C)C
InChIInChI=1S/C23H30N2O2/c1-14-10-17-18(23(5,6)9-8-22(17,3)4)12-16(14)15(2)11-20-24-13-19(21(26)27)25(20)7/h10-13H,8-9H2,1-7H3,(H,26,27)/b15-11-
InChIKeyVSSIOFZOMZHQEU-PTNGSMBKSA-N
XLogP5.34
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.51
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(Z)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]imidazole-4-carboxylic acid?
The IUPAC name of 3-methyl-2-[(Z)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]imidazole-4-carboxylic acid (CID 67780980) is 3-methyl-2-[(Z)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 3-methyl-2-[(Z)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]imidazole-4-carboxylic acid?
The canonical SMILES for 3-methyl-2-[(Z)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]imidazole-4-carboxylic acid is C/C(=C/c1ncc(C(=O)O)n1C)c1cc2c(cc1C)C(C)(C)CCC2(C)C.
What is the InChIKey of 3-methyl-2-[(Z)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]imidazole-4-carboxylic acid?
The InChIKey is VSSIOFZOMZHQEU-PTNGSMBKSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-14-10-17-18(23(5,6)9-8-22(17,3)4)12-16(14)15(2)11-20-24-13-19(21(26)27)25(20)7/h10-13H,8-9H2,1-7H3,(H,26,27)/b15-11-.
What are the key properties of 3-methyl-2-[(Z)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]imidazole-4-carboxylic acid?
3-methyl-2-[(Z)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]imidazole-4-carboxylic acid has a molecular weight of 366.51 g/mol, XLogP of 5.34, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(Z)-2-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)prop-1-enyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 67780980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).