4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(2-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid

C23H15BrFNO5S — CID 52942203

IUPAC4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(2-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2F)SCc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(11-17-7-10-19(26(30)31)12-20(17)25)22(27)15-3-5-16(6-4-15)23(28)29/h1-12H,13H2,(H,28,29)/b21-11+
InChIKeyOGIASNLVIGWWNN-SRZZPIQSSA-N
MW516.34 g/mol
LogP6.35
Rot. Bonds8

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

4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(2-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid (PubChem CID 52942203) has the molecular formula C23H15BrFNO5S and a molecular weight of 516.34 g/mol. Its IUPAC name is 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(2-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(2-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid
PubChem CID52942203
Molecular FormulaC23H15BrFNO5S
Molecular Weight516.34 g/mol
Exact Mass514.98
IUPAC Name4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(2-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2F)SCc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(11-17-7-10-19(26(30)31)12-20(17)25)22(27)15-3-5-16(6-4-15)23(28)29/h1-12H,13H2,(H,28,29)/b21-11+
InChIKeyOGIASNLVIGWWNN-SRZZPIQSSA-N
XLogP6.35
TPSA97.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.34
LogP ≤ 56.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(2-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(2-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid (CID 52942203) is 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(2-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(2-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(2-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid is O=C(O)c1ccc(C(=O)/C(=C\c2ccc([N+](=O)[O-])cc2F)SCc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(2-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid?
The InChIKey is OGIASNLVIGWWNN-SRZZPIQSSA-N. The full InChI is InChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(11-17-7-10-19(26(30)31)12-20(17)25)22(27)15-3-5-16(6-4-15)23(28)29/h1-12H,13H2,(H,28,29)/b21-11+.
What are the key properties of 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(2-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid?
4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(2-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid has a molecular weight of 516.34 g/mol, XLogP of 6.35, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(2-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid is sourced from PubChem (CID 52942203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).