1-(4-fluorophenyl)-2-[(2E,4Z,6Z)-6-methoxydeca-2,4,6-trien-3-yl]imidazole-4-carboxylic acid

C21H23FN2O3 — CID 142955136

IUPAC1-(4-fluorophenyl)-2-[(2E,4Z,6Z)-6-methoxydeca-2,4,6-trien-3-yl]imidazole-4-carboxylic acid
SMILESC/C=C(\C=C/C(=C/CCC)OC)c1nc(C(=O)O)cn1-c1ccc(F)cc1
InChIInChI=1S/C21H23FN2O3/c1-4-6-7-18(27-3)13-8-15(5-2)20-23-19(21(25)26)14-24(20)17-11-9-16(22)10-12-17/h5,7-14H,4,6H2,1-3H3,(H,25,26)/b13-8-,15-5+,18-7-
InChIKeyMHIKXNLBAAACSF-OAYJXAAJSA-N
MW370.42 g/mol
LogP5.00
Rot. Bonds8

About 1-(4-fluorophenyl)-2-[(2E,4Z,6Z)-6-methoxydeca-2,4,6-trien-3-yl]imidazole-4-carboxylic acid

1-(4-fluorophenyl)-2-[(2E,4Z,6Z)-6-methoxydeca-2,4,6-trien-3-yl]imidazole-4-carboxylic acid (PubChem CID 142955136) has the molecular formula C21H23FN2O3 and a molecular weight of 370.42 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-2-[(2E,4Z,6Z)-6-methoxydeca-2,4,6-trien-3-yl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluorophenyl)-2-[(2E,4Z,6Z)-6-methoxydeca-2,4,6-trien-3-yl]imidazole-4-carboxylic acid
PubChem CID142955136
Molecular FormulaC21H23FN2O3
Molecular Weight370.42 g/mol
Exact Mass370.17
IUPAC Name1-(4-fluorophenyl)-2-[(2E,4Z,6Z)-6-methoxydeca-2,4,6-trien-3-yl]imidazole-4-carboxylic acid
SMILESC/C=C(\C=C/C(=C/CCC)OC)c1nc(C(=O)O)cn1-c1ccc(F)cc1
InChIInChI=1S/C21H23FN2O3/c1-4-6-7-18(27-3)13-8-15(5-2)20-23-19(21(25)26)14-24(20)17-11-9-16(22)10-12-17/h5,7-14H,4,6H2,1-3H3,(H,25,26)/b13-8-,15-5+,18-7-
InChIKeyMHIKXNLBAAACSF-OAYJXAAJSA-N
XLogP5.00
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.42
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-2-[(2E,4Z,6Z)-6-methoxydeca-2,4,6-trien-3-yl]imidazole-4-carboxylic acid?
The IUPAC name of 1-(4-fluorophenyl)-2-[(2E,4Z,6Z)-6-methoxydeca-2,4,6-trien-3-yl]imidazole-4-carboxylic acid (CID 142955136) is 1-(4-fluorophenyl)-2-[(2E,4Z,6Z)-6-methoxydeca-2,4,6-trien-3-yl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-(4-fluorophenyl)-2-[(2E,4Z,6Z)-6-methoxydeca-2,4,6-trien-3-yl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-(4-fluorophenyl)-2-[(2E,4Z,6Z)-6-methoxydeca-2,4,6-trien-3-yl]imidazole-4-carboxylic acid is C/C=C(\C=C/C(=C/CCC)OC)c1nc(C(=O)O)cn1-c1ccc(F)cc1.
What is the InChIKey of 1-(4-fluorophenyl)-2-[(2E,4Z,6Z)-6-methoxydeca-2,4,6-trien-3-yl]imidazole-4-carboxylic acid?
The InChIKey is MHIKXNLBAAACSF-OAYJXAAJSA-N. The full InChI is InChI=1S/C21H23FN2O3/c1-4-6-7-18(27-3)13-8-15(5-2)20-23-19(21(25)26)14-24(20)17-11-9-16(22)10-12-17/h5,7-14H,4,6H2,1-3H3,(H,25,26)/b13-8-,15-5+,18-7-.
What are the key properties of 1-(4-fluorophenyl)-2-[(2E,4Z,6Z)-6-methoxydeca-2,4,6-trien-3-yl]imidazole-4-carboxylic acid?
1-(4-fluorophenyl)-2-[(2E,4Z,6Z)-6-methoxydeca-2,4,6-trien-3-yl]imidazole-4-carboxylic acid has a molecular weight of 370.42 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-2-[(2E,4Z,6Z)-6-methoxydeca-2,4,6-trien-3-yl]imidazole-4-carboxylic acid is sourced from PubChem (CID 142955136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).