4-[(E)-3-(3-bromo-4-hydroxyphenyl)-2-[(4-bromophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid

C23H16Br2O4S — CID 52944595

IUPAC4-[(E)-3-(3-bromo-4-hydroxyphenyl)-2-[(4-bromophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)/C(=C\c2ccc(O)c(Br)c2)SCc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H16Br2O4S/c24-18-8-1-14(2-9-18)13-30-21(12-15-3-10-20(26)19(25)11-15)22(27)16-4-6-17(7-5-16)23(28)29/h1-12,26H,13H2,(H,28,29)/b21-12+
InChIKeyAXCRZSURSDQFNW-CIAFOILYSA-N
MW548.25 g/mol
LogP6.77
Rot. Bonds7

About 4-[(E)-3-(3-bromo-4-hydroxyphenyl)-2-[(4-bromophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid

4-[(E)-3-(3-bromo-4-hydroxyphenyl)-2-[(4-bromophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid (PubChem CID 52944595) has the molecular formula C23H16Br2O4S and a molecular weight of 548.25 g/mol. Its IUPAC name is 4-[(E)-3-(3-bromo-4-hydroxyphenyl)-2-[(4-bromophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-3-(3-bromo-4-hydroxyphenyl)-2-[(4-bromophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid
PubChem CID52944595
Molecular FormulaC23H16Br2O4S
Molecular Weight548.25 g/mol
Exact Mass545.91
IUPAC Name4-[(E)-3-(3-bromo-4-hydroxyphenyl)-2-[(4-bromophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)/C(=C\c2ccc(O)c(Br)c2)SCc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H16Br2O4S/c24-18-8-1-14(2-9-18)13-30-21(12-15-3-10-20(26)19(25)11-15)22(27)16-4-6-17(7-5-16)23(28)29/h1-12,26H,13H2,(H,28,29)/b21-12+
InChIKeyAXCRZSURSDQFNW-CIAFOILYSA-N
XLogP6.77
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.25
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-3-(3-bromo-4-hydroxyphenyl)-2-[(4-bromophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-3-(3-bromo-4-hydroxyphenyl)-2-[(4-bromophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid (CID 52944595) is 4-[(E)-3-(3-bromo-4-hydroxyphenyl)-2-[(4-bromophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-3-(3-bromo-4-hydroxyphenyl)-2-[(4-bromophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-3-(3-bromo-4-hydroxyphenyl)-2-[(4-bromophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid is O=C(O)c1ccc(C(=O)/C(=C\c2ccc(O)c(Br)c2)SCc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[(E)-3-(3-bromo-4-hydroxyphenyl)-2-[(4-bromophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid?
The InChIKey is AXCRZSURSDQFNW-CIAFOILYSA-N. The full InChI is InChI=1S/C23H16Br2O4S/c24-18-8-1-14(2-9-18)13-30-21(12-15-3-10-20(26)19(25)11-15)22(27)16-4-6-17(7-5-16)23(28)29/h1-12,26H,13H2,(H,28,29)/b21-12+.
What are the key properties of 4-[(E)-3-(3-bromo-4-hydroxyphenyl)-2-[(4-bromophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid?
4-[(E)-3-(3-bromo-4-hydroxyphenyl)-2-[(4-bromophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid has a molecular weight of 548.25 g/mol, XLogP of 6.77, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-3-(3-bromo-4-hydroxyphenyl)-2-[(4-bromophenyl)methylsulfanyl]prop-2-enoyl]benzoic acid is sourced from PubChem (CID 52944595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).