(Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol

C20H22FNO3S — CID 142820724

IUPAC(Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol
SMILESCC(C)(C)/C=N/C(=C(\O)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H22FNO3S/c1-20(2,3)13-22-18(14-5-9-16(21)10-6-14)19(23)15-7-11-17(12-8-15)26(4,24)25/h5-13,23H,1-4H3/b19-18-,22-13+
InChIKeyAFTJFSUNNLQZFP-MRYDNHKSSA-N
MW375.47 g/mol
LogP4.73
Rot. Bonds4

About (Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol

(Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol (PubChem CID 142820724) has the molecular formula C20H22FNO3S and a molecular weight of 375.47 g/mol. Its IUPAC name is (Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol.

Molecular Properties

Compound Name(Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol
PubChem CID142820724
Molecular FormulaC20H22FNO3S
Molecular Weight375.47 g/mol
Exact Mass375.13
IUPAC Name(Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol
SMILESCC(C)(C)/C=N/C(=C(\O)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1
InChIInChI=1S/C20H22FNO3S/c1-20(2,3)13-22-18(14-5-9-16(21)10-6-14)19(23)15-7-11-17(12-8-15)26(4,24)25/h5-13,23H,1-4H3/b19-18-,22-13+
InChIKeyAFTJFSUNNLQZFP-MRYDNHKSSA-N
XLogP4.73
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol?
The IUPAC name of (Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol (CID 142820724) is (Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol.
What is the SMILES notation for (Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol?
The canonical SMILES for (Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol is CC(C)(C)/C=N/C(=C(\O)c1ccc(S(C)(=O)=O)cc1)c1ccc(F)cc1.
What is the InChIKey of (Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol?
The InChIKey is AFTJFSUNNLQZFP-MRYDNHKSSA-N. The full InChI is InChI=1S/C20H22FNO3S/c1-20(2,3)13-22-18(14-5-9-16(21)10-6-14)19(23)15-7-11-17(12-8-15)26(4,24)25/h5-13,23H,1-4H3/b19-18-,22-13+.
What are the key properties of (Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol?
(Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol has a molecular weight of 375.47 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(2,2-dimethylpropylideneamino)-2-(4-fluorophenyl)-1-(4-methylsulfonylphenyl)ethenol is sourced from PubChem (CID 142820724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).