(E)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one

C22H14Cl3NO3S — CID 6242290

IUPAC(E)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
SMILESCc1ccc(Sc2ccc(/C=C/C(=O)c3ccc(Cl)c(Cl)c3Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H14Cl3NO3S/c1-13-2-6-15(7-3-13)30-20-11-5-14(12-18(20)26(28)29)4-10-19(27)16-8-9-17(23)22(25)21(16)24/h2-12H,1H3/b10-4+
InChIKeyLDABDXFLXBFNDJ-ONNFQVAWSA-N
MW478.78 g/mol
LogP7.91
Rot. Bonds6

About (E)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one

(E)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one (PubChem CID 6242290) has the molecular formula C22H14Cl3NO3S and a molecular weight of 478.78 g/mol. Its IUPAC name is (E)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
PubChem CID6242290
Molecular FormulaC22H14Cl3NO3S
Molecular Weight478.78 g/mol
Exact Mass476.98
IUPAC Name(E)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one
SMILESCc1ccc(Sc2ccc(/C=C/C(=O)c3ccc(Cl)c(Cl)c3Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C22H14Cl3NO3S/c1-13-2-6-15(7-3-13)30-20-11-5-14(12-18(20)26(28)29)4-10-19(27)16-8-9-17(23)22(25)21(16)24/h2-12H,1H3/b10-4+
InChIKeyLDABDXFLXBFNDJ-ONNFQVAWSA-N
XLogP7.91
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.78
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'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)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one (CID 6242290) is (E)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one is Cc1ccc(Sc2ccc(/C=C/C(=O)c3ccc(Cl)c(Cl)c3Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one?
The InChIKey is LDABDXFLXBFNDJ-ONNFQVAWSA-N. The full InChI is InChI=1S/C22H14Cl3NO3S/c1-13-2-6-15(7-3-13)30-20-11-5-14(12-18(20)26(28)29)4-10-19(27)16-8-9-17(23)22(25)21(16)24/h2-12H,1H3/b10-4+.
What are the key properties of (E)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one?
(E)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one has a molecular weight of 478.78 g/mol, XLogP of 7.91, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]-1-(2,3,4-trichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 6242290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).