4-[4-[5-[4-chloro-5-(ethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-3,3-dimethylbut-1-en-2-ol

C23H26ClN3O3 — CID 135265714

IUPAC4-[4-[5-[4-chloro-5-(ethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-3,3-dimethylbut-1-en-2-ol
SMILESC=C(O)C(C)(C)COc1ccc(-c2ccc(-c3nc(Cl)c(COCC)[nH]3)cn2)cc1
InChIInChI=1S/C23H26ClN3O3/c1-5-29-13-20-21(24)27-22(26-20)17-8-11-19(25-12-17)16-6-9-18(10-7-16)30-14-23(3,4)15(2)28/h6-12,28H,2,5,13-14H2,1,3-4H3,(H,26,27)
InChIKeyWVEGLNLTTBERGZ-UHFFFAOYSA-N
MW427.93 g/mol
LogP5.81
Rot. Bonds9

About 4-[4-[5-[4-chloro-5-(ethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-3,3-dimethylbut-1-en-2-ol

4-[4-[5-[4-chloro-5-(ethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-3,3-dimethylbut-1-en-2-ol (PubChem CID 135265714) has the molecular formula C23H26ClN3O3 and a molecular weight of 427.93 g/mol. Its IUPAC name is 4-[4-[5-[4-chloro-5-(ethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-3,3-dimethylbut-1-en-2-ol.

Molecular Properties

Compound Name4-[4-[5-[4-chloro-5-(ethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-3,3-dimethylbut-1-en-2-ol
PubChem CID135265714
Molecular FormulaC23H26ClN3O3
Molecular Weight427.93 g/mol
Exact Mass427.17
IUPAC Name4-[4-[5-[4-chloro-5-(ethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-3,3-dimethylbut-1-en-2-ol
SMILESC=C(O)C(C)(C)COc1ccc(-c2ccc(-c3nc(Cl)c(COCC)[nH]3)cn2)cc1
InChIInChI=1S/C23H26ClN3O3/c1-5-29-13-20-21(24)27-22(26-20)17-8-11-19(25-12-17)16-6-9-18(10-7-16)30-14-23(3,4)15(2)28/h6-12,28H,2,5,13-14H2,1,3-4H3,(H,26,27)
InChIKeyWVEGLNLTTBERGZ-UHFFFAOYSA-N
XLogP5.81
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.93
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(R)-2-amino-2-(4-(4-(4-phenylbutoxy)phenyl)-1H-imidazol-2-yl)propyl dihydrogen phosphate
CID 44565738
(R)-2-amino-2-(4-(4-(5-phenylpentyloxy)phenyl)-1H-imidazol-2-yl)propyl dihydrogen phosphate
CID 44565739
(R)-2-amino-2-(4-(4-(octyloxy)phenyl)-1H-imidazol-2-yl)propyl dihydrogen phosphate
CID 44591265
7-(3-chloropropyl)-6-(4-methoxyphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 6538785
6-chloro-N-(2-methoxyethyl)-2-(4-methoxyphenyl)imidazo[1,2-a]pyridin-3-amine
CID 3201357
1-[(Propan-2-yl)amino]-3-{4-[4-(propan-2-yl)-1H-imidazol-2-yl]phenoxy}propan-2-ol
CID 13621706
4-[2-(4-Chloro-phenyl)-5-(2,4-dibutoxy-phenyl)-3H-imidazol-4-yl]-pyridine
CID 9891138
4-[5-(4-Fluoro-phenyl)-2-(4-methoxy-phenyl)-3H-imidazol-4-yl]-pyridine
CID 10215420
4-[5-(2-Butoxy-phenyl)-2-(4-chloro-phenyl)-3H-imidazol-4-yl]-pyridine
CID 10363819
3-[[4-[2-[2,6-dichloro-4-(2-hydroxyethoxy)phenyl]-4-[3-(pyridin-2-ylmethoxy)phenyl]-1H-imidazol-5-yl]pyrimidin-2-yl]amino]propan-1-ol
CID 11204241
1-(tert-butylamino)-3-[4-(5-methyl-1H-imidazol-2-yl)phenoxy]propan-2-ol
CID 12521605
4-[2-(4-chlorophenyl)-4-(3-phenoxyphenyl)-1H-imidazol-5-yl]pyridine
CID 44319495

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-[4-chloro-5-(ethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-3,3-dimethylbut-1-en-2-ol?
The IUPAC name of 4-[4-[5-[4-chloro-5-(ethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-3,3-dimethylbut-1-en-2-ol (CID 135265714) is 4-[4-[5-[4-chloro-5-(ethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-3,3-dimethylbut-1-en-2-ol.
What is the SMILES notation for 4-[4-[5-[4-chloro-5-(ethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-3,3-dimethylbut-1-en-2-ol?
The canonical SMILES for 4-[4-[5-[4-chloro-5-(ethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-3,3-dimethylbut-1-en-2-ol is C=C(O)C(C)(C)COc1ccc(-c2ccc(-c3nc(Cl)c(COCC)[nH]3)cn2)cc1.
What is the InChIKey of 4-[4-[5-[4-chloro-5-(ethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-3,3-dimethylbut-1-en-2-ol?
The InChIKey is WVEGLNLTTBERGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O3/c1-5-29-13-20-21(24)27-22(26-20)17-8-11-19(25-12-17)16-6-9-18(10-7-16)30-14-23(3,4)15(2)28/h6-12,28H,2,5,13-14H2,1,3-4H3,(H,26,27).
What are the key properties of 4-[4-[5-[4-chloro-5-(ethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-3,3-dimethylbut-1-en-2-ol?
4-[4-[5-[4-chloro-5-(ethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-3,3-dimethylbut-1-en-2-ol has a molecular weight of 427.93 g/mol, XLogP of 5.81, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-[4-chloro-5-(ethoxymethyl)-1H-imidazol-2-yl]-2-pyridinyl]phenoxy]-3,3-dimethylbut-1-en-2-ol is sourced from PubChem (CID 135265714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).