1-[1-[3-chloro-5-(4-propan-2-ylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]cyclobutyl]ethenol

C23H24ClF3O2 — CID 163443976

IUPAC1-[1-[3-chloro-5-(4-propan-2-ylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]cyclobutyl]ethenol
SMILESC=C(O)C1(c2cc(Cl)c(OCC(F)(F)F)c(-c3ccc(C(C)C)cc3)c2)CCC1
InChIInChI=1S/C23H24ClF3O2/c1-14(2)16-5-7-17(8-6-16)19-11-18(22(15(3)28)9-4-10-22)12-20(24)21(19)29-13-23(25,26)27/h5-8,11-12,14,28H,3-4,9-10,13H2,1-2H3
InChIKeyBAXYTMRYZSQEKS-UHFFFAOYSA-N
MW424.89 g/mol
LogP7.56
Rot. Bonds6

About 1-[1-[3-chloro-5-(4-propan-2-ylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]cyclobutyl]ethenol

1-[1-[3-chloro-5-(4-propan-2-ylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]cyclobutyl]ethenol (PubChem CID 163443976) has the molecular formula C23H24ClF3O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is 1-[1-[3-chloro-5-(4-propan-2-ylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]cyclobutyl]ethenol.

Molecular Properties

Compound Name1-[1-[3-chloro-5-(4-propan-2-ylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]cyclobutyl]ethenol
PubChem CID163443976
Molecular FormulaC23H24ClF3O2
Molecular Weight424.89 g/mol
Exact Mass424.14
IUPAC Name1-[1-[3-chloro-5-(4-propan-2-ylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]cyclobutyl]ethenol
SMILESC=C(O)C1(c2cc(Cl)c(OCC(F)(F)F)c(-c3ccc(C(C)C)cc3)c2)CCC1
InChIInChI=1S/C23H24ClF3O2/c1-14(2)16-5-7-17(8-6-16)19-11-18(22(15(3)28)9-4-10-22)12-20(24)21(19)29-13-23(25,26)27/h5-8,11-12,14,28H,3-4,9-10,13H2,1-2H3
InChIKeyBAXYTMRYZSQEKS-UHFFFAOYSA-N
XLogP7.56
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.89
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-chloro-5-(4-propan-2-ylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]cyclobutyl]ethenol?
The IUPAC name of 1-[1-[3-chloro-5-(4-propan-2-ylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]cyclobutyl]ethenol (CID 163443976) is 1-[1-[3-chloro-5-(4-propan-2-ylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]cyclobutyl]ethenol.
What is the SMILES notation for 1-[1-[3-chloro-5-(4-propan-2-ylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]cyclobutyl]ethenol?
The canonical SMILES for 1-[1-[3-chloro-5-(4-propan-2-ylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]cyclobutyl]ethenol is C=C(O)C1(c2cc(Cl)c(OCC(F)(F)F)c(-c3ccc(C(C)C)cc3)c2)CCC1.
What is the InChIKey of 1-[1-[3-chloro-5-(4-propan-2-ylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]cyclobutyl]ethenol?
The InChIKey is BAXYTMRYZSQEKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3O2/c1-14(2)16-5-7-17(8-6-16)19-11-18(22(15(3)28)9-4-10-22)12-20(24)21(19)29-13-23(25,26)27/h5-8,11-12,14,28H,3-4,9-10,13H2,1-2H3.
What are the key properties of 1-[1-[3-chloro-5-(4-propan-2-ylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]cyclobutyl]ethenol?
1-[1-[3-chloro-5-(4-propan-2-ylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]cyclobutyl]ethenol has a molecular weight of 424.89 g/mol, XLogP of 7.56, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[3-chloro-5-(4-propan-2-ylphenyl)-4-(2,2,2-trifluoroethoxy)phenyl]cyclobutyl]ethenol is sourced from PubChem (CID 163443976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).