(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chloro-3-nitrophenyl)prop-2-en-1-one

C21H12Br2ClNO3S — CID 24961471

IUPAC(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chloro-3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)Sc1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H12Br2ClNO3S/c22-15-4-2-14(3-5-15)21(26)20(29-17-8-6-16(23)7-9-17)12-13-1-10-18(24)19(11-13)25(27)28/h1-12H/b20-12+
InChIKeyWBJRLYFJXCMEHU-UDWIEESQSA-N
MW553.66 g/mol
LogP7.79
Rot. Bonds6

About (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chloro-3-nitrophenyl)prop-2-en-1-one

(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chloro-3-nitrophenyl)prop-2-en-1-one (PubChem CID 24961471) has the molecular formula C21H12Br2ClNO3S and a molecular weight of 553.66 g/mol. Its IUPAC name is (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chloro-3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chloro-3-nitrophenyl)prop-2-en-1-one
PubChem CID24961471
Molecular FormulaC21H12Br2ClNO3S
Molecular Weight553.66 g/mol
Exact Mass550.86
IUPAC Name(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chloro-3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)Sc1ccc(Br)cc1)c1ccc(Br)cc1
InChIInChI=1S/C21H12Br2ClNO3S/c22-15-4-2-14(3-5-15)21(26)20(29-17-8-6-16(23)7-9-17)12-13-1-10-18(24)19(11-13)25(27)28/h1-12H/b20-12+
InChIKeyWBJRLYFJXCMEHU-UDWIEESQSA-N
XLogP7.79
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.66
LogP ≤ 57.79
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-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chloro-3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chloro-3-nitrophenyl)prop-2-en-1-one (CID 24961471) is (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chloro-3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chloro-3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chloro-3-nitrophenyl)prop-2-en-1-one is O=C(/C(=C\c1ccc(Cl)c([N+](=O)[O-])c1)Sc1ccc(Br)cc1)c1ccc(Br)cc1.
What is the InChIKey of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chloro-3-nitrophenyl)prop-2-en-1-one?
The InChIKey is WBJRLYFJXCMEHU-UDWIEESQSA-N. The full InChI is InChI=1S/C21H12Br2ClNO3S/c22-15-4-2-14(3-5-15)21(26)20(29-17-8-6-16(23)7-9-17)12-13-1-10-18(24)19(11-13)25(27)28/h1-12H/b20-12+.
What are the key properties of (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chloro-3-nitrophenyl)prop-2-en-1-one?
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chloro-3-nitrophenyl)prop-2-en-1-one has a molecular weight of 553.66 g/mol, XLogP of 7.79, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-chloro-3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 24961471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).