4-[(E)-1,2-dibromo-2-(4-carboxyphenyl)ethenyl]benzoic acid

C16H10Br2O4 — CID 132567170

IUPAC4-[(E)-1,2-dibromo-2-(4-carboxyphenyl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C(Br)=C(\Br)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H10Br2O4/c17-13(9-1-5-11(6-2-9)15(19)20)14(18)10-3-7-12(8-4-10)16(21)22/h1-8H,(H,19,20)(H,21,22)/b14-13+
InChIKeyYPEHCXZUKZUOEI-BUHFOSPRSA-N
MW426.06 g/mol
LogP4.70
Rot. Bonds4

About 4-[(E)-1,2-dibromo-2-(4-carboxyphenyl)ethenyl]benzoic acid

4-[(E)-1,2-dibromo-2-(4-carboxyphenyl)ethenyl]benzoic acid (PubChem CID 132567170) has the molecular formula C16H10Br2O4 and a molecular weight of 426.06 g/mol. Its IUPAC name is 4-[(E)-1,2-dibromo-2-(4-carboxyphenyl)ethenyl]benzoic acid.

Molecular Properties

Compound Name4-[(E)-1,2-dibromo-2-(4-carboxyphenyl)ethenyl]benzoic acid
PubChem CID132567170
Molecular FormulaC16H10Br2O4
Molecular Weight426.06 g/mol
Exact Mass423.89
IUPAC Name4-[(E)-1,2-dibromo-2-(4-carboxyphenyl)ethenyl]benzoic acid
SMILESO=C(O)c1ccc(/C(Br)=C(\Br)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C16H10Br2O4/c17-13(9-1-5-11(6-2-9)15(19)20)14(18)10-3-7-12(8-4-10)16(21)22/h1-8H,(H,19,20)(H,21,22)/b14-13+
InChIKeyYPEHCXZUKZUOEI-BUHFOSPRSA-N
XLogP4.70
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.06
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(E)-1,2-dibromo-2-(4-carboxyphenyl)ethenyl]benzoic acid?
The IUPAC name of 4-[(E)-1,2-dibromo-2-(4-carboxyphenyl)ethenyl]benzoic acid (CID 132567170) is 4-[(E)-1,2-dibromo-2-(4-carboxyphenyl)ethenyl]benzoic acid.
What is the SMILES notation for 4-[(E)-1,2-dibromo-2-(4-carboxyphenyl)ethenyl]benzoic acid?
The canonical SMILES for 4-[(E)-1,2-dibromo-2-(4-carboxyphenyl)ethenyl]benzoic acid is O=C(O)c1ccc(/C(Br)=C(\Br)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[(E)-1,2-dibromo-2-(4-carboxyphenyl)ethenyl]benzoic acid?
The InChIKey is YPEHCXZUKZUOEI-BUHFOSPRSA-N. The full InChI is InChI=1S/C16H10Br2O4/c17-13(9-1-5-11(6-2-9)15(19)20)14(18)10-3-7-12(8-4-10)16(21)22/h1-8H,(H,19,20)(H,21,22)/b14-13+.
What are the key properties of 4-[(E)-1,2-dibromo-2-(4-carboxyphenyl)ethenyl]benzoic acid?
4-[(E)-1,2-dibromo-2-(4-carboxyphenyl)ethenyl]benzoic acid has a molecular weight of 426.06 g/mol, XLogP of 4.70, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-1,2-dibromo-2-(4-carboxyphenyl)ethenyl]benzoic acid is sourced from PubChem (CID 132567170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).