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

C23H15BrFNO5S — CID 52949498

IUPAC4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(3-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)/C(=C\c2ccc([N+](=O)[O-])c(F)c2)SCc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-20(26(30)31)19(25)11-15)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
InChIKeyFIQGSMLCAHEYSC-CIAFOILYSA-N
MW516.34 g/mol
LogP6.35
Rot. Bonds8

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

4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(3-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid (PubChem CID 52949498) 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-(3-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(3-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid
PubChem CID52949498
Molecular FormulaC23H15BrFNO5S
Molecular Weight516.34 g/mol
Exact Mass514.98
IUPAC Name4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(3-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)/C(=C\c2ccc([N+](=O)[O-])c(F)c2)SCc2ccc(Br)cc2)cc1
InChIInChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-20(26(30)31)19(25)11-15)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+
InChIKeyFIQGSMLCAHEYSC-CIAFOILYSA-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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Related Compounds

(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
CID 68545327
(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)-1-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one
CID 46865999
(E)-3-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-1-(4-hydroxyphenyl)prop-2-en-1-one
CID 68539880
4-[2-[(2-chlorophenyl)methylsulfanyl]-3-(4-fluoro-3-nitrophenyl)prop-2-enoyl]benzoic acid
CID 68543587
(E)-2-[(4-bromophenyl)methylsulfanyl]-1-(5-chloro-2-hydroxyphenyl)-3-(4-hydroxy-3-nitrophenyl)prop-2-en-1-one
CID 68543546
(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(4-hydroxy-3-nitrophenyl)-1-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
CID 24959281
(E)-1-(4-bromophenyl)-3-(3,5-dimethylphenyl)-2-[(4-fluorophenyl)methylsulfanyl]prop-2-en-1-one
CID 52942187
1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
CID 68543126
(E)-1-(4-bromophenyl)-2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-en-1-one
CID 52943398
4-[(E)-2-[(4-bromophenyl)methylsulfonyl]-3-(4-chloro-3-nitrophenyl)prop-2-enoyl]benzoic acid
CID 52944627
1-(4-fluoro-3-nitrophenyl)-2-[(4-fluorophenyl)methylsulfanyl]-3-[4-[4-(2-hydroxyethyl)piperazine-1-carbonyl]phenyl]prop-2-en-1-one
CID 68539195
4-[2-[(4-chlorophenyl)methylsulfanyl]-3-[4-(dimethylamino)phenyl]prop-2-enoyl]benzoic acid
CID 68542746

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(3-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid?
The IUPAC name of 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(3-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid (CID 52949498) is 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(3-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid.
What is the SMILES notation for 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(3-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid?
The canonical SMILES for 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(3-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid is O=C(O)c1ccc(C(=O)/C(=C\c2ccc([N+](=O)[O-])c(F)c2)SCc2ccc(Br)cc2)cc1.
What is the InChIKey of 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(3-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid?
The InChIKey is FIQGSMLCAHEYSC-CIAFOILYSA-N. The full InChI is InChI=1S/C23H15BrFNO5S/c24-18-8-1-14(2-9-18)13-32-21(12-15-3-10-20(26(30)31)19(25)11-15)22(27)16-4-6-17(7-5-16)23(28)29/h1-12H,13H2,(H,28,29)/b21-12+.
What are the key properties of 4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(3-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid?
4-[(E)-2-[(4-bromophenyl)methylsulfanyl]-3-(3-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-(3-fluoro-4-nitrophenyl)prop-2-enoyl]benzoic acid is sourced from PubChem (CID 52949498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).