(Z)-2-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one

C22H15ClFNO3S — CID 155810169

IUPAC(Z)-2-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C(=C/c1ccc([N+](=O)[O-])cc1)SCc1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H15ClFNO3S/c23-18-7-1-16(2-8-18)14-29-21(22(26)17-5-9-19(24)10-6-17)13-15-3-11-20(12-4-15)25(27)28/h1-13H,14H2/b21-13-
InChIKeyUFZCYLWLYWLGSX-BKUYFWCQSA-N
MW427.88 g/mol
LogP6.54
Rot. Bonds7

About (Z)-2-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one

(Z)-2-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one (PubChem CID 155810169) has the molecular formula C22H15ClFNO3S and a molecular weight of 427.88 g/mol. Its IUPAC name is (Z)-2-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(Z)-2-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one
PubChem CID155810169
Molecular FormulaC22H15ClFNO3S
Molecular Weight427.88 g/mol
Exact Mass427.04
IUPAC Name(Z)-2-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C(=C/c1ccc([N+](=O)[O-])cc1)SCc1ccc(Cl)cc1)c1ccc(F)cc1
InChIInChI=1S/C22H15ClFNO3S/c23-18-7-1-16(2-8-18)14-29-21(22(26)17-5-9-19(24)10-6-17)13-15-3-11-20(12-4-15)25(27)28/h1-13H,14H2/b21-13-
InChIKeyUFZCYLWLYWLGSX-BKUYFWCQSA-N
XLogP6.54
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.88
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-2-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (Z)-2-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one (CID 155810169) is (Z)-2-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (Z)-2-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (Z)-2-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one is O=C(/C(=C/c1ccc([N+](=O)[O-])cc1)SCc1ccc(Cl)cc1)c1ccc(F)cc1.
What is the InChIKey of (Z)-2-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
The InChIKey is UFZCYLWLYWLGSX-BKUYFWCQSA-N. The full InChI is InChI=1S/C22H15ClFNO3S/c23-18-7-1-16(2-8-18)14-29-21(22(26)17-5-9-19(24)10-6-17)13-15-3-11-20(12-4-15)25(27)28/h1-13H,14H2/b21-13-.
What are the key properties of (Z)-2-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one?
(Z)-2-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one has a molecular weight of 427.88 g/mol, XLogP of 6.54, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 155810169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).