2-[4-[(E)-3-(4-imidazol-1-ylphenyl)but-2-enoxy]phenoxy]-2-methylbutanoic acid

C24H26N2O4 — CID 58816043

IUPAC2-[4-[(E)-3-(4-imidazol-1-ylphenyl)but-2-enoxy]phenoxy]-2-methylbutanoic acid
SMILESCCC(C)(Oc1ccc(OC/C=C(\C)c2ccc(-n3ccnc3)cc2)cc1)C(=O)O
InChIInChI=1S/C24H26N2O4/c1-4-24(3,23(27)28)30-22-11-9-21(10-12-22)29-16-13-18(2)19-5-7-20(8-6-19)26-15-14-25-17-26/h5-15,17H,4,16H2,1-3H3,(H,27,28)/b18-13+
InChIKeyHMQPHPPGIBOXRD-QGOAFFKASA-N
MW406.48 g/mol
LogP4.99
Rot. Bonds9

About 2-[4-[(E)-3-(4-imidazol-1-ylphenyl)but-2-enoxy]phenoxy]-2-methylbutanoic acid

2-[4-[(E)-3-(4-imidazol-1-ylphenyl)but-2-enoxy]phenoxy]-2-methylbutanoic acid (PubChem CID 58816043) has the molecular formula C24H26N2O4 and a molecular weight of 406.48 g/mol. Its IUPAC name is 2-[4-[(E)-3-(4-imidazol-1-ylphenyl)but-2-enoxy]phenoxy]-2-methylbutanoic acid.

Molecular Properties

Compound Name2-[4-[(E)-3-(4-imidazol-1-ylphenyl)but-2-enoxy]phenoxy]-2-methylbutanoic acid
PubChem CID58816043
Molecular FormulaC24H26N2O4
Molecular Weight406.48 g/mol
Exact Mass406.19
IUPAC Name2-[4-[(E)-3-(4-imidazol-1-ylphenyl)but-2-enoxy]phenoxy]-2-methylbutanoic acid
SMILESCCC(C)(Oc1ccc(OC/C=C(\C)c2ccc(-n3ccnc3)cc2)cc1)C(=O)O
InChIInChI=1S/C24H26N2O4/c1-4-24(3,23(27)28)30-22-11-9-21(10-12-22)29-16-13-18(2)19-5-7-20(8-6-19)26-15-14-25-17-26/h5-15,17H,4,16H2,1-3H3,(H,27,28)/b18-13+
InChIKeyHMQPHPPGIBOXRD-QGOAFFKASA-N
XLogP4.99
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.48
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[(Z)-3-(4-imidazol-1-ylphenyl)but-2-enoxy]phenoxy]-2-methylpropanoic acid
CID 11383784
2-methyl-2-[4-[3-(4-phenylphenyl)but-2-enoxy]phenoxy]pentanoic acid
CID 69474931
1-(4-prop-2-enoxyphenyl)imidazole
CID 67611559
2-[4-[3-[4-(4-fluorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid
CID 72772775
(4-imidazol-1-ylphenyl) acetate
CID 594823
1-(4-ethoxyphenyl)imidazole;nitric acid
CID 24839007
2-[4-[3-[4-(3,5-dichlorophenyl)phenyl]but-2-enoxy]phenoxy]-2-methylpropanoic acid
CID 73085482
2-(4-carbamoylphenoxy)-2-methylbutanoic acid
CID 114990324
1-(4-imidazol-1-ylphenoxy)-2-methylpropan-2-amine;dihydrochloride
CID 67689860
4-(4-imidazol-1-ylphenoxy)butan-1-ol
CID 91307784
4-(4-ethoxyphenyl)-N-(4-imidazol-1-ylphenyl)-4-oxobutanamide
CID 37239017
2-(4-imidazol-1-ylphenyl)prop-2-enoic acid
CID 69134424

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(E)-3-(4-imidazol-1-ylphenyl)but-2-enoxy]phenoxy]-2-methylbutanoic acid?
The IUPAC name of 2-[4-[(E)-3-(4-imidazol-1-ylphenyl)but-2-enoxy]phenoxy]-2-methylbutanoic acid (CID 58816043) is 2-[4-[(E)-3-(4-imidazol-1-ylphenyl)but-2-enoxy]phenoxy]-2-methylbutanoic acid.
What is the SMILES notation for 2-[4-[(E)-3-(4-imidazol-1-ylphenyl)but-2-enoxy]phenoxy]-2-methylbutanoic acid?
The canonical SMILES for 2-[4-[(E)-3-(4-imidazol-1-ylphenyl)but-2-enoxy]phenoxy]-2-methylbutanoic acid is CCC(C)(Oc1ccc(OC/C=C(\C)c2ccc(-n3ccnc3)cc2)cc1)C(=O)O.
What is the InChIKey of 2-[4-[(E)-3-(4-imidazol-1-ylphenyl)but-2-enoxy]phenoxy]-2-methylbutanoic acid?
The InChIKey is HMQPHPPGIBOXRD-QGOAFFKASA-N. The full InChI is InChI=1S/C24H26N2O4/c1-4-24(3,23(27)28)30-22-11-9-21(10-12-22)29-16-13-18(2)19-5-7-20(8-6-19)26-15-14-25-17-26/h5-15,17H,4,16H2,1-3H3,(H,27,28)/b18-13+.
What are the key properties of 2-[4-[(E)-3-(4-imidazol-1-ylphenyl)but-2-enoxy]phenoxy]-2-methylbutanoic acid?
2-[4-[(E)-3-(4-imidazol-1-ylphenyl)but-2-enoxy]phenoxy]-2-methylbutanoic acid has a molecular weight of 406.48 g/mol, XLogP of 4.99, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(E)-3-(4-imidazol-1-ylphenyl)but-2-enoxy]phenoxy]-2-methylbutanoic acid is sourced from PubChem (CID 58816043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).