(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-hydroxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

C25H22BrNO7S — CID 24959281

About (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-hydroxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one

(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-hydroxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (PubChem CID 24959281) has the molecular formula C25H22BrNO7S and a molecular weight of 560.42 g/mol. Its IUPAC name is (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-hydroxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-hydroxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• PubChem CID: 24959281
• Molecular Formula: C25H22BrNO7S
• Molecular Weight: 560.42 g/mol
• Exact Mass: 559.03
• IUPAC Name: (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-hydroxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
• SMILES: COc1cc(C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SCc2ccc(Br)cc2)cc(OC)c1OC
• InChI: InChI=1S/C25H22BrNO7S/c1-32-21-12-17(13-22(33-2)25(21)34-3)24(29)23(35-14-15-4-7-18(26)8-5-15)11-16-6-9-20(28)19(10-16)27(30)31/h4-13,28H,14H2,1-3H3/b23-11+
• InChIKey: HCXPFKKQVHXNDN-FOKLQQMPSA-N
• XLogP: 6.25
• TPSA: 108.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.42
LogP ≤ 5	6.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-hydroxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The IUPAC name of (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-hydroxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one (CID 24959281) is (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-hydroxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one.

What is the SMILES notation for (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-hydroxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The canonical SMILES for (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-hydroxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is COc1cc(C(=O)/C(=C\c2ccc(O)c([N+](=O)[O-])c2)SCc2ccc(Br)cc2)cc(OC)c1OC.

What is the InChIKey of (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-hydroxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

The InChIKey is HCXPFKKQVHXNDN-FOKLQQMPSA-N. The full InChI is InChI=1S/C25H22BrNO7S/c1-32-21-12-17(13-22(33-2)25(21)34-3)24(29)23(35-14-15-4-7-18(26)8-5-15)11-16-6-9-20(28)19(10-16)27(30)31/h4-13,28H,14H2,1-3H3/b23-11+.

What are the key properties of (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-hydroxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one?

(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-hydroxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one has a molecular weight of 560.42 g/mol, XLogP of 6.25, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-hydroxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 24959281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).