1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]naphthalen-1-yl]ethenol

C24H19Cl2F3O — CID 163826174

IUPAC1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]naphthalen-1-yl]ethenol
SMILESC=C(O)c1ccc(/C(F)=C/C(c2cc(C)c(Cl)c(Cl)c2)C(C)(F)F)c2ccccc12
InChIInChI=1S/C24H19Cl2F3O/c1-13-10-15(11-21(25)23(13)26)20(24(3,28)29)12-22(27)19-9-8-16(14(2)30)17-6-4-5-7-18(17)19/h4-12,20,30H,2H2,1,3H3/b22-12-
InChIKeyNZRMZUMPSCLAFL-UUYOSTAYSA-N
MW451.32 g/mol
LogP8.73
Rot. Bonds5

About 1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]naphthalen-1-yl]ethenol

1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]naphthalen-1-yl]ethenol (PubChem CID 163826174) has the molecular formula C24H19Cl2F3O and a molecular weight of 451.32 g/mol. Its IUPAC name is 1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]naphthalen-1-yl]ethenol.

Molecular Properties

Compound Name1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]naphthalen-1-yl]ethenol
PubChem CID163826174
Molecular FormulaC24H19Cl2F3O
Molecular Weight451.32 g/mol
Exact Mass450.08
IUPAC Name1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]naphthalen-1-yl]ethenol
SMILESC=C(O)c1ccc(/C(F)=C/C(c2cc(C)c(Cl)c(Cl)c2)C(C)(F)F)c2ccccc12
InChIInChI=1S/C24H19Cl2F3O/c1-13-10-15(11-21(25)23(13)26)20(24(3,28)29)12-22(27)19-9-8-16(14(2)30)17-6-4-5-7-18(17)19/h4-12,20,30H,2H2,1,3H3/b22-12-
InChIKeyNZRMZUMPSCLAFL-UUYOSTAYSA-N
XLogP8.73
TPSA20.23 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.32
LogP ≤ 58.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]naphthalen-1-yl]ethenol?
The IUPAC name of 1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]naphthalen-1-yl]ethenol (CID 163826174) is 1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]naphthalen-1-yl]ethenol.
What is the SMILES notation for 1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]naphthalen-1-yl]ethenol?
The canonical SMILES for 1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]naphthalen-1-yl]ethenol is C=C(O)c1ccc(/C(F)=C/C(c2cc(C)c(Cl)c(Cl)c2)C(C)(F)F)c2ccccc12.
What is the InChIKey of 1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]naphthalen-1-yl]ethenol?
The InChIKey is NZRMZUMPSCLAFL-UUYOSTAYSA-N. The full InChI is InChI=1S/C24H19Cl2F3O/c1-13-10-15(11-21(25)23(13)26)20(24(3,28)29)12-22(27)19-9-8-16(14(2)30)17-6-4-5-7-18(17)19/h4-12,20,30H,2H2,1,3H3/b22-12-.
What are the key properties of 1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]naphthalen-1-yl]ethenol?
1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]naphthalen-1-yl]ethenol has a molecular weight of 451.32 g/mol, XLogP of 8.73, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(Z)-3-(3,4-dichloro-5-methylphenyl)-1,4,4-trifluoropent-1-enyl]naphthalen-1-yl]ethenol is sourced from PubChem (CID 163826174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).