4-bromo-3-fluorobenzoic acid;3-fluoro-4-[(E)-2-phenylethenyl]benzoic acid;styrene

C30H23BrF2O4 — CID 159443762

IUPAC4-bromo-3-fluorobenzoic acid;3-fluoro-4-[(E)-2-phenylethenyl]benzoic acid;styrene
SMILESC=Cc1ccccc1.O=C(O)c1ccc(/C=C/c2ccccc2)c(F)c1.O=C(O)c1ccc(Br)c(F)c1
InChIInChI=1S/C15H11FO2.C8H8.C7H4BrFO2/c16-14-10-13(15(17)18)9-8-12(14)7-6-11-4-2-1-3-5-11;1-2-8-6-4-3-5-7-8;8-5-2-1-4(7(10)11)3-6(5)9/h1-10H,(H,17,18);2-7H,1H2;1-3H,(H,10,11)/b7-6+;;
InChIKeyLSMPTOICZBDRFY-KMXZHCNGSA-N
MW565.41 g/mol
LogP8.31
Rot. Bonds5

About 4-bromo-3-fluorobenzoic acid;3-fluoro-4-[(E)-2-phenylethenyl]benzoic acid;styrene

4-bromo-3-fluorobenzoic acid;3-fluoro-4-[(E)-2-phenylethenyl]benzoic acid;styrene (PubChem CID 159443762) has the molecular formula C30H23BrF2O4 and a molecular weight of 565.41 g/mol. Its IUPAC name is 4-bromo-3-fluorobenzoic acid;3-fluoro-4-[(E)-2-phenylethenyl]benzoic acid;styrene.

Molecular Properties

Compound Name4-bromo-3-fluorobenzoic acid;3-fluoro-4-[(E)-2-phenylethenyl]benzoic acid;styrene
PubChem CID159443762
Molecular FormulaC30H23BrF2O4
Molecular Weight565.41 g/mol
Exact Mass564.07
IUPAC Name4-bromo-3-fluorobenzoic acid;3-fluoro-4-[(E)-2-phenylethenyl]benzoic acid;styrene
SMILESC=Cc1ccccc1.O=C(O)c1ccc(/C=C/c2ccccc2)c(F)c1.O=C(O)c1ccc(Br)c(F)c1
InChIInChI=1S/C15H11FO2.C8H8.C7H4BrFO2/c16-14-10-13(15(17)18)9-8-12(14)7-6-11-4-2-1-3-5-11;1-2-8-6-4-3-5-7-8;8-5-2-1-4(7(10)11)3-6(5)9/h1-10H,(H,17,18);2-7H,1H2;1-3H,(H,10,11)/b7-6+;;
InChIKeyLSMPTOICZBDRFY-KMXZHCNGSA-N
XLogP8.31
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.41
LogP ≤ 58.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 159798879
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CID 22341601
4-bromo-3-[(E)-2-(4-chlorophenyl)ethenyl]benzoic acid
CID 23141451
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CID 161092066
4-[(E)-3-oxo-3-phenylprop-1-enyl]benzoic acid;styrene
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3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid
CID 67720414
4-(2-phenylethenyl)-3-[3-(trifluoromethyl)diazirin-3-yl]benzoic acid
CID 140695807
4-ethenylbenzoic acid;silver
CID 58108047
1-fluoro-2-[(Z)-2-phenylethenyl]benzene
CID 46218050
3-(2-bromoethenyl)benzoic acid
CID 151248021
4-[(E)-2-(3-fluorophenyl)ethenyl]benzoic acid
CID 170326010

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-fluorobenzoic acid;3-fluoro-4-[(E)-2-phenylethenyl]benzoic acid;styrene?
The IUPAC name of 4-bromo-3-fluorobenzoic acid;3-fluoro-4-[(E)-2-phenylethenyl]benzoic acid;styrene (CID 159443762) is 4-bromo-3-fluorobenzoic acid;3-fluoro-4-[(E)-2-phenylethenyl]benzoic acid;styrene.
What is the SMILES notation for 4-bromo-3-fluorobenzoic acid;3-fluoro-4-[(E)-2-phenylethenyl]benzoic acid;styrene?
The canonical SMILES for 4-bromo-3-fluorobenzoic acid;3-fluoro-4-[(E)-2-phenylethenyl]benzoic acid;styrene is C=Cc1ccccc1.O=C(O)c1ccc(/C=C/c2ccccc2)c(F)c1.O=C(O)c1ccc(Br)c(F)c1.
What is the InChIKey of 4-bromo-3-fluorobenzoic acid;3-fluoro-4-[(E)-2-phenylethenyl]benzoic acid;styrene?
The InChIKey is LSMPTOICZBDRFY-KMXZHCNGSA-N. The full InChI is InChI=1S/C15H11FO2.C8H8.C7H4BrFO2/c16-14-10-13(15(17)18)9-8-12(14)7-6-11-4-2-1-3-5-11;1-2-8-6-4-3-5-7-8;8-5-2-1-4(7(10)11)3-6(5)9/h1-10H,(H,17,18);2-7H,1H2;1-3H,(H,10,11)/b7-6+;;.
What are the key properties of 4-bromo-3-fluorobenzoic acid;3-fluoro-4-[(E)-2-phenylethenyl]benzoic acid;styrene?
4-bromo-3-fluorobenzoic acid;3-fluoro-4-[(E)-2-phenylethenyl]benzoic acid;styrene has a molecular weight of 565.41 g/mol, XLogP of 8.31, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-fluorobenzoic acid;3-fluoro-4-[(E)-2-phenylethenyl]benzoic acid;styrene is sourced from PubChem (CID 159443762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).