6-(4-imidazol-1-ylbenzoyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid

C18H16N2O3 — CID 70376711

IUPAC6-(4-imidazol-1-ylbenzoyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C(=O)c2ccc(-n3ccnc3)cc2)C=CC=CC1C(=O)O
InChIInChI=1S/C18H16N2O3/c1-18(9-3-2-4-15(18)17(22)23)16(21)13-5-7-14(8-6-13)20-11-10-19-12-20/h2-12,15H,1H3,(H,22,23)
InChIKeyYAQVXQADQHMWTH-UHFFFAOYSA-N
MW308.34 g/mol
LogP2.89
Rot. Bonds4

About 6-(4-imidazol-1-ylbenzoyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid

6-(4-imidazol-1-ylbenzoyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid (PubChem CID 70376711) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is 6-(4-imidazol-1-ylbenzoyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid.

Molecular Properties

Compound Name6-(4-imidazol-1-ylbenzoyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid
PubChem CID70376711
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name6-(4-imidazol-1-ylbenzoyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid
SMILESCC1(C(=O)c2ccc(-n3ccnc3)cc2)C=CC=CC1C(=O)O
InChIInChI=1S/C18H16N2O3/c1-18(9-3-2-4-15(18)17(22)23)16(21)13-5-7-14(8-6-13)20-11-10-19-12-20/h2-12,15H,1H3,(H,22,23)
InChIKeyYAQVXQADQHMWTH-UHFFFAOYSA-N
XLogP2.89
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-(4-imidazol-1-ylbenzoyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The IUPAC name of 6-(4-imidazol-1-ylbenzoyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid (CID 70376711) is 6-(4-imidazol-1-ylbenzoyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid.
What is the SMILES notation for 6-(4-imidazol-1-ylbenzoyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The canonical SMILES for 6-(4-imidazol-1-ylbenzoyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid is CC1(C(=O)c2ccc(-n3ccnc3)cc2)C=CC=CC1C(=O)O.
What is the InChIKey of 6-(4-imidazol-1-ylbenzoyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
The InChIKey is YAQVXQADQHMWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-18(9-3-2-4-15(18)17(22)23)16(21)13-5-7-14(8-6-13)20-11-10-19-12-20/h2-12,15H,1H3,(H,22,23).
What are the key properties of 6-(4-imidazol-1-ylbenzoyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid?
6-(4-imidazol-1-ylbenzoyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid has a molecular weight of 308.34 g/mol, XLogP of 2.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-imidazol-1-ylbenzoyl)-6-methylcyclohexa-2,4-diene-1-carboxylic acid is sourced from PubChem (CID 70376711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).