3-[4-chloro-1-[4-(2-imidazol-1-ylethoxy)phenyl]-2-phenylbut-1-enyl]phenol

C27H25ClN2O2 — CID 67480985

IUPAC3-[4-chloro-1-[4-(2-imidazol-1-ylethoxy)phenyl]-2-phenylbut-1-enyl]phenol
SMILESOc1cccc(C(=C(CCCl)c2ccccc2)c2ccc(OCCn3ccnc3)cc2)c1
InChIInChI=1S/C27H25ClN2O2/c28-14-13-26(21-5-2-1-3-6-21)27(23-7-4-8-24(31)19-23)22-9-11-25(12-10-22)32-18-17-30-16-15-29-20-30/h1-12,15-16,19-20,31H,13-14,17-18H2
InChIKeyXENFGWFELBTJTG-UHFFFAOYSA-N
MW444.96 g/mol
LogP6.26
Rot. Bonds9

About 3-[4-chloro-1-[4-(2-imidazol-1-ylethoxy)phenyl]-2-phenylbut-1-enyl]phenol

3-[4-chloro-1-[4-(2-imidazol-1-ylethoxy)phenyl]-2-phenylbut-1-enyl]phenol (PubChem CID 67480985) has the molecular formula C27H25ClN2O2 and a molecular weight of 444.96 g/mol. Its IUPAC name is 3-[4-chloro-1-[4-(2-imidazol-1-ylethoxy)phenyl]-2-phenylbut-1-enyl]phenol.

Molecular Properties

Compound Name3-[4-chloro-1-[4-(2-imidazol-1-ylethoxy)phenyl]-2-phenylbut-1-enyl]phenol
PubChem CID67480985
Molecular FormulaC27H25ClN2O2
Molecular Weight444.96 g/mol
Exact Mass444.16
IUPAC Name3-[4-chloro-1-[4-(2-imidazol-1-ylethoxy)phenyl]-2-phenylbut-1-enyl]phenol
SMILESOc1cccc(C(=C(CCCl)c2ccccc2)c2ccc(OCCn3ccnc3)cc2)c1
InChIInChI=1S/C27H25ClN2O2/c28-14-13-26(21-5-2-1-3-6-21)27(23-7-4-8-24(31)19-23)22-9-11-25(12-10-22)32-18-17-30-16-15-29-20-30/h1-12,15-16,19-20,31H,13-14,17-18H2
InChIKeyXENFGWFELBTJTG-UHFFFAOYSA-N
XLogP6.26
TPSA47.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.96
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[1-[4-(2-aminoethoxy)phenyl]-4-chloro-1-phenylbut-1-en-2-yl]phenol
CID 165015784
1-[4-(2-imidazol-1-ylethoxy)phenyl]-2-phenylethanone
CID 18518429
3-(3-imidazol-1-ylpropoxy)phenol
CID 61492833
4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 177495982
2-[4-[(Z)-4-chloro-1-(4-hydroxyphenyl)-2-phenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine oxide
CID 169436342
4-[(E)-4-chloro-1-phenyl-1-[4-(2-phenylmethoxyethoxy)phenyl]but-1-en-2-yl]phenol
CID 22504567
2-[4-[(E)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]-N,N-dimethylethanamine
CID 6536897
1-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]-4-ethoxybenzene;4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenol;ethane;propane;bis(yttrium)
CID 159007370
3-[(E)-1-[4-[2-(methylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 3035880
1-(4-chloro-1,2-diphenylbut-1-enyl)-4-ethoxybenzene;methanamine
CID 175021348
2-[4-[(Z)-4-chloro-1,2-diphenylbut-1-enyl]phenoxy]ethyl 2,2-dimethylpropanoate
CID 90102187
propyl 4-(2-imidazol-1-ylethoxy)benzoate
CID 173412849

Frequently Asked Questions

What is the IUPAC name of 3-[4-chloro-1-[4-(2-imidazol-1-ylethoxy)phenyl]-2-phenylbut-1-enyl]phenol?
The IUPAC name of 3-[4-chloro-1-[4-(2-imidazol-1-ylethoxy)phenyl]-2-phenylbut-1-enyl]phenol (CID 67480985) is 3-[4-chloro-1-[4-(2-imidazol-1-ylethoxy)phenyl]-2-phenylbut-1-enyl]phenol.
What is the SMILES notation for 3-[4-chloro-1-[4-(2-imidazol-1-ylethoxy)phenyl]-2-phenylbut-1-enyl]phenol?
The canonical SMILES for 3-[4-chloro-1-[4-(2-imidazol-1-ylethoxy)phenyl]-2-phenylbut-1-enyl]phenol is Oc1cccc(C(=C(CCCl)c2ccccc2)c2ccc(OCCn3ccnc3)cc2)c1.
What is the InChIKey of 3-[4-chloro-1-[4-(2-imidazol-1-ylethoxy)phenyl]-2-phenylbut-1-enyl]phenol?
The InChIKey is XENFGWFELBTJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O2/c28-14-13-26(21-5-2-1-3-6-21)27(23-7-4-8-24(31)19-23)22-9-11-25(12-10-22)32-18-17-30-16-15-29-20-30/h1-12,15-16,19-20,31H,13-14,17-18H2.
What are the key properties of 3-[4-chloro-1-[4-(2-imidazol-1-ylethoxy)phenyl]-2-phenylbut-1-enyl]phenol?
3-[4-chloro-1-[4-(2-imidazol-1-ylethoxy)phenyl]-2-phenylbut-1-enyl]phenol has a molecular weight of 444.96 g/mol, XLogP of 6.26, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chloro-1-[4-(2-imidazol-1-ylethoxy)phenyl]-2-phenylbut-1-enyl]phenol is sourced from PubChem (CID 67480985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).