4-[(E)-3-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid

C25H22FNO3S — CID 52940602

IUPAC4-[(E)-3-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid
SMILESCN(C)c1ccc(/C=C(/SCc2ccc(F)cc2)C(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H22FNO3S/c1-27(2)22-13-5-17(6-14-22)15-23(31-16-18-3-11-21(26)12-4-18)24(28)19-7-9-20(10-8-19)25(29)30/h3-15H,16H2,1-2H3,(H,29,30)/b23-15+
InChIKeyMHYYCNBATUTOSF-HZHRSRAPSA-N
MW435.52 g/mol
LogP5.75
Rot. Bonds8

About 4-[(E)-3-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid

4-[(E)-3-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid (PubChem CID 52940602) has the molecular formula C25H22FNO3S and a molecular weight of 435.52 g/mol. Its IUPAC name is 4-[(E)-3-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid
PubChem CID52940602
Molecular FormulaC25H22FNO3S
Molecular Weight435.52 g/mol
Exact Mass435.13
IUPAC Name4-[(E)-3-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid
SMILESCN(C)c1ccc(/C=C(/SCc2ccc(F)cc2)C(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C25H22FNO3S/c1-27(2)22-13-5-17(6-14-22)15-23(31-16-18-3-11-21(26)12-4-18)24(28)19-7-9-20(10-8-19)25(29)30/h3-15H,16H2,1-2H3,(H,29,30)/b23-15+
InChIKeyMHYYCNBATUTOSF-HZHRSRAPSA-N
XLogP5.75
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.52
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-3-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid (CID 52940602) is 4-[(E)-3-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid is CN(C)c1ccc(/C=C(/SCc2ccc(F)cc2)C(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(E)-3-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid?
The InChIKey is MHYYCNBATUTOSF-HZHRSRAPSA-N. The full InChI is InChI=1S/C25H22FNO3S/c1-27(2)22-13-5-17(6-14-22)15-23(31-16-18-3-11-21(26)12-4-18)24(28)19-7-9-20(10-8-19)25(29)30/h3-15H,16H2,1-2H3,(H,29,30)/b23-15+.
What are the key properties of 4-[(E)-3-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid?
4-[(E)-3-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid has a molecular weight of 435.52 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-[4-(dimethylamino)phenyl]-2-[(4-fluorophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 52940602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).