(E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one

C22H15ClFNO3S — CID 24962918

IUPAC(E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
SMILESCc1ccc(S/C(=C/c2cc([N+](=O)[O-])ccc2F)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H15ClFNO3S/c1-14-2-9-19(10-3-14)29-21(22(26)15-4-6-17(23)7-5-15)13-16-12-18(25(27)28)8-11-20(16)24/h2-13H,1H3/b21-13+
InChIKeyQFAAPENOGJXNGM-FYJGNVAPSA-N
MW427.88 g/mol
LogP6.71
Rot. Bonds6

About (E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one

(E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one (PubChem CID 24962918) has the molecular formula C22H15ClFNO3S and a molecular weight of 427.88 g/mol. Its IUPAC name is (E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
PubChem CID24962918
Molecular FormulaC22H15ClFNO3S
Molecular Weight427.88 g/mol
Exact Mass427.04
IUPAC Name(E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one
SMILESCc1ccc(S/C(=C/c2cc([N+](=O)[O-])ccc2F)C(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C22H15ClFNO3S/c1-14-2-9-19(10-3-14)29-21(22(26)15-4-6-17(23)7-5-15)13-16-12-18(25(27)28)8-11-20(16)24/h2-13H,1H3/b21-13+
InChIKeyQFAAPENOGJXNGM-FYJGNVAPSA-N
XLogP6.71
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.88
LogP ≤ 56.71
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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Related Compounds

(E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 24959652
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chloro-3-nitrophenyl)prop-2-en-1-one
CID 24961471
(E)-1-(4-chloro-3-nitrophenyl)-3-(4-fluoro-3-nitrophenyl)-2-[(4-methylphenyl)methylsulfanyl]prop-2-en-1-one
CID 52941786
(3Z)-6-chloro-3-[(3-nitrophenyl)methylidene]thiochromen-4-one
CID 5702967
{4-[(4-Nitrophenyl)sulfanyl]phenyl}(phenyl)methanone
CID 238627
(E)-3-(4-methylsulfanylphenyl)-1-(3-nitrophenyl)prop-2-en-1-one
CID 5378534
(E)-1-(4-chlorophenyl)-2-(4-chlorophenyl)sulfanyl-3-(4-fluoro-3-nitrophenyl)prop-2-en-1-one
CID 52950172
(E)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
CID 6242290
(2Z,5Z)-2-[2-(4-chlorophenyl)-2-oxoethylidene]-5-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylidene]-1,3-thiazolidin-4-one
CID 16258360
3-(4-Chlorophenyl)sulfanyl-1-(4-nitrophenyl)-3-phenylpropan-1-one
CID 56678858
3-(Benzenesulfonyl)-1-(4-chlorophenyl)-3-(3-nitrophenyl)propan-1-one
CID 71569718
(Z)-2-[(4-chlorophenyl)methylsulfanyl]-1-(4-fluorophenyl)-3-(4-nitrophenyl)prop-2-en-1-one
CID 155810169

Frequently Asked Questions

What is the IUPAC name of (E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The IUPAC name of (E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one (CID 24962918) is (E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
The canonical SMILES for (E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one is Cc1ccc(S/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)sulfanylprop-2-en-1-one?
The InChIKey is QFAAPENOGJXNGM-FYJGNVAPSA-N. The full InChI is InChI=1S/C22H15ClFNO3S/c1-14-2-9-19(10-3-14)29-21(22(26)15-4-6-17(23)7-5-15)13-16-12-18(25(27)28)8-11-20(16)24/h2-13H,1H3/b21-13+.
What are the key properties of (E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one?
(E)-1-(4-chlorophenyl)-3-(2-fluoro-5-nitrophenyl)-2-(4-methylphenyl)sulfanylprop-2-en-1-one has a molecular weight of 427.88 g/mol, XLogP of 6.71, 6 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)sulfanylprop-2-en-1-one is sourced from PubChem (CID 24962918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).