1-chloro-4-[3-[[(Z)-3,3,3-trifluoro-2-[4-(trifluoromethoxy)phenyl]prop-1-enoxy]methyl]phenoxy]benzene

C23H15ClF6O3 — CID 14517009

IUPAC1-chloro-4-[3-[[(Z)-3,3,3-trifluoro-2-[4-(trifluoromethoxy)phenyl]prop-1-enoxy]methyl]phenoxy]benzene
SMILESFC(F)(F)Oc1ccc(/C(=C/OCc2cccc(Oc3ccc(Cl)cc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C23H15ClF6O3/c24-17-6-10-18(11-7-17)32-20-3-1-2-15(12-20)13-31-14-21(22(25,26)27)16-4-8-19(9-5-16)33-23(28,29)30/h1-12,14H,13H2/b21-14-
InChIKeyUGGDIBMJNYLTLS-STZFKDTASA-N
MW488.81 g/mol
LogP8.15
Rot. Bonds7

About 1-chloro-4-[3-[[(Z)-3,3,3-trifluoro-2-[4-(trifluoromethoxy)phenyl]prop-1-enoxy]methyl]phenoxy]benzene

1-chloro-4-[3-[[(Z)-3,3,3-trifluoro-2-[4-(trifluoromethoxy)phenyl]prop-1-enoxy]methyl]phenoxy]benzene (PubChem CID 14517009) has the molecular formula C23H15ClF6O3 and a molecular weight of 488.81 g/mol. Its IUPAC name is 1-chloro-4-[3-[[(Z)-3,3,3-trifluoro-2-[4-(trifluoromethoxy)phenyl]prop-1-enoxy]methyl]phenoxy]benzene.

Molecular Properties

Compound Name1-chloro-4-[3-[[(Z)-3,3,3-trifluoro-2-[4-(trifluoromethoxy)phenyl]prop-1-enoxy]methyl]phenoxy]benzene
PubChem CID14517009
Molecular FormulaC23H15ClF6O3
Molecular Weight488.81 g/mol
Exact Mass488.06
IUPAC Name1-chloro-4-[3-[[(Z)-3,3,3-trifluoro-2-[4-(trifluoromethoxy)phenyl]prop-1-enoxy]methyl]phenoxy]benzene
SMILESFC(F)(F)Oc1ccc(/C(=C/OCc2cccc(Oc3ccc(Cl)cc3)c2)C(F)(F)F)cc1
InChIInChI=1S/C23H15ClF6O3/c24-17-6-10-18(11-7-17)32-20-3-1-2-15(12-20)13-31-14-21(22(25,26)27)16-4-8-19(9-5-16)33-23(28,29)30/h1-12,14H,13H2/b21-14-
InChIKeyUGGDIBMJNYLTLS-STZFKDTASA-N
XLogP8.15
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.81
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Benzene, 1-chloro-4-(phenylmethoxy)-
CID 139062
Benzene, 1-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067125
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-phenoxy-
CID 3067155
4-[4-[2-Chloro-5-(trifluoromethoxy)phenyl]-3-fluorophenoxy]butanoic acid
CID 134146021
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-(4-fluorophenoxy)-
CID 3067115
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-(2-fluorophenoxy)-
CID 3067121
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-(4-methylphenoxy)-
CID 3067126
Benzene, 1-(3-chlorophenoxy)-3-((2-(4-(difluoromethoxy)phenyl)-2-methylpropoxy)methyl)-
CID 3067132
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-(3-methylphenoxy)-
CID 3067133
Benzene, 1-((2-(4-chlorophenyl)-2-methylpropoxy)methyl)-3-(4-methoxyphenoxy)-
CID 3067141
Benzene, 1-((2-(4-chlorophenyl)-2-methylbutoxy)methyl)-3-phenoxy-
CID 3067156
Benzene, 1-((2-(3-chloro-4-fluorophenyl)-2-methylpropoxy)methyl)-3-(4-fluorophenoxy)-
CID 3067163

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-[3-[[(Z)-3,3,3-trifluoro-2-[4-(trifluoromethoxy)phenyl]prop-1-enoxy]methyl]phenoxy]benzene?
The IUPAC name of 1-chloro-4-[3-[[(Z)-3,3,3-trifluoro-2-[4-(trifluoromethoxy)phenyl]prop-1-enoxy]methyl]phenoxy]benzene (CID 14517009) is 1-chloro-4-[3-[[(Z)-3,3,3-trifluoro-2-[4-(trifluoromethoxy)phenyl]prop-1-enoxy]methyl]phenoxy]benzene.
What is the SMILES notation for 1-chloro-4-[3-[[(Z)-3,3,3-trifluoro-2-[4-(trifluoromethoxy)phenyl]prop-1-enoxy]methyl]phenoxy]benzene?
The canonical SMILES for 1-chloro-4-[3-[[(Z)-3,3,3-trifluoro-2-[4-(trifluoromethoxy)phenyl]prop-1-enoxy]methyl]phenoxy]benzene is FC(F)(F)Oc1ccc(/C(=C/OCc2cccc(Oc3ccc(Cl)cc3)c2)C(F)(F)F)cc1.
What is the InChIKey of 1-chloro-4-[3-[[(Z)-3,3,3-trifluoro-2-[4-(trifluoromethoxy)phenyl]prop-1-enoxy]methyl]phenoxy]benzene?
The InChIKey is UGGDIBMJNYLTLS-STZFKDTASA-N. The full InChI is InChI=1S/C23H15ClF6O3/c24-17-6-10-18(11-7-17)32-20-3-1-2-15(12-20)13-31-14-21(22(25,26)27)16-4-8-19(9-5-16)33-23(28,29)30/h1-12,14H,13H2/b21-14-.
What are the key properties of 1-chloro-4-[3-[[(Z)-3,3,3-trifluoro-2-[4-(trifluoromethoxy)phenyl]prop-1-enoxy]methyl]phenoxy]benzene?
1-chloro-4-[3-[[(Z)-3,3,3-trifluoro-2-[4-(trifluoromethoxy)phenyl]prop-1-enoxy]methyl]phenoxy]benzene has a molecular weight of 488.81 g/mol, XLogP of 8.15, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-[3-[[(Z)-3,3,3-trifluoro-2-[4-(trifluoromethoxy)phenyl]prop-1-enoxy]methyl]phenoxy]benzene is sourced from PubChem (CID 14517009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).