chloro-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methanediol

C23H18ClF3O2 — CID 167005642

IUPACchloro-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methanediol
SMILESCc1c(/C=C/c2cc(C(O)(O)Cl)ccc2C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C23H18ClF3O2/c1-15-16(8-5-9-20(15)17-6-3-2-4-7-17)10-11-18-14-19(22(24,28)29)12-13-21(18)23(25,26)27/h2-14,28-29H,1H3/b11-10+
InChIKeyAZFABLLCZCLFME-ZHACJKMWSA-N
MW418.84 g/mol
LogP6.18
Rot. Bonds4

About chloro-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methanediol

chloro-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methanediol (PubChem CID 167005642) has the molecular formula C23H18ClF3O2 and a molecular weight of 418.84 g/mol. Its IUPAC name is chloro-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methanediol.

Molecular Properties

Compound Namechloro-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methanediol
PubChem CID167005642
Molecular FormulaC23H18ClF3O2
Molecular Weight418.84 g/mol
Exact Mass418.09
IUPAC Namechloro-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methanediol
SMILESCc1c(/C=C/c2cc(C(O)(O)Cl)ccc2C(F)(F)F)cccc1-c1ccccc1
InChIInChI=1S/C23H18ClF3O2/c1-15-16(8-5-9-20(15)17-6-3-2-4-7-17)10-11-18-14-19(22(24,28)29)12-13-21(18)23(25,26)27/h2-14,28-29H,1H3/b11-10+
InChIKeyAZFABLLCZCLFME-ZHACJKMWSA-N
XLogP6.18
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.84
LogP ≤ 56.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of chloro-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methanediol?
The IUPAC name of chloro-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methanediol (CID 167005642) is chloro-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methanediol.
What is the SMILES notation for chloro-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methanediol?
The canonical SMILES for chloro-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methanediol is Cc1c(/C=C/c2cc(C(O)(O)Cl)ccc2C(F)(F)F)cccc1-c1ccccc1.
What is the InChIKey of chloro-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methanediol?
The InChIKey is AZFABLLCZCLFME-ZHACJKMWSA-N. The full InChI is InChI=1S/C23H18ClF3O2/c1-15-16(8-5-9-20(15)17-6-3-2-4-7-17)10-11-18-14-19(22(24,28)29)12-13-21(18)23(25,26)27/h2-14,28-29H,1H3/b11-10+.
What are the key properties of chloro-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methanediol?
chloro-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methanediol has a molecular weight of 418.84 g/mol, XLogP of 6.18, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for chloro-[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methanediol is sourced from PubChem (CID 167005642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).