(E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one

C23H17ClFNO3S — CID 24959652

IUPAC(E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
SMILESCc1ccc(CS/C(=C/c2cc([N+](=O)[O-])ccc2F)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17ClFNO3S/c1-15-2-4-16(5-3-15)14-30-22(23(27)17-6-8-19(24)9-7-17)13-18-12-20(26(28)29)10-11-21(18)25/h2-13H,14H2,1H3/b22-13+
InChIKeyWZOJMJCNJLNXSM-LPYMAVHISA-N
MW441.91 g/mol
LogP6.85
Rot. Bonds7

About (E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one (PubChem CID 24959652) has the molecular formula C23H17ClFNO3S and a molecular weight of 441.91 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
PubChem CID24959652
Molecular FormulaC23H17ClFNO3S
Molecular Weight441.91 g/mol
Exact Mass441.06
IUPAC Name(E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
SMILESCc1ccc(CS/C(=C/c2cc([N+](=O)[O-])ccc2F)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H17ClFNO3S/c1-15-2-4-16(5-3-15)14-30-22(23(27)17-6-8-19(24)9-7-17)13-18-12-20(26(28)29)10-11-21(18)25/h2-13H,14H2,1H3/b22-13+
InChIKeyWZOJMJCNJLNXSM-LPYMAVHISA-N
XLogP6.85
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.91
LogP ≤ 56.85
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 (E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one (CID 24959652) is (E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one is Cc1ccc(CS/C(=C/c2cc([N+](=O)[O-])ccc2F)C(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
The InChIKey is WZOJMJCNJLNXSM-LPYMAVHISA-N. The full InChI is InChI=1S/C23H17ClFNO3S/c1-15-2-4-16(5-3-15)14-30-22(23(27)17-6-8-19(24)9-7-17)13-18-12-20(26(28)29)10-11-21(18)25/h2-13H,14H2,1H3/b22-13+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one has a molecular weight of 441.91 g/mol, XLogP of 6.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one is sourced from PubChem (CID 24959652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).