3-[2-(4-bromonaphthalen-1-yl)ethenyl]benzoic acid

C19H13BrO2 — CID 70566086

IUPAC3-[2-(4-bromonaphthalen-1-yl)ethenyl]benzoic acid
SMILESO=C(O)c1cccc(C=Cc2ccc(Br)c3ccccc23)c1
InChIInChI=1S/C19H13BrO2/c20-18-11-10-14(16-6-1-2-7-17(16)18)9-8-13-4-3-5-15(12-13)19(21)22/h1-12H,(H,21,22)
InChIKeyTZXPWZLCUOLYNX-UHFFFAOYSA-N
MW353.22 g/mol
LogP5.47
Rot. Bonds3

About 3-[2-(4-bromonaphthalen-1-yl)ethenyl]benzoic acid

3-[2-(4-bromonaphthalen-1-yl)ethenyl]benzoic acid (PubChem CID 70566086) has the molecular formula C19H13BrO2 and a molecular weight of 353.22 g/mol. Its IUPAC name is 3-[2-(4-bromonaphthalen-1-yl)ethenyl]benzoic acid.

Molecular Properties

Compound Name3-[2-(4-bromonaphthalen-1-yl)ethenyl]benzoic acid
PubChem CID70566086
Molecular FormulaC19H13BrO2
Molecular Weight353.22 g/mol
Exact Mass352.01
IUPAC Name3-[2-(4-bromonaphthalen-1-yl)ethenyl]benzoic acid
SMILESO=C(O)c1cccc(C=Cc2ccc(Br)c3ccccc23)c1
InChIInChI=1S/C19H13BrO2/c20-18-11-10-14(16-6-1-2-7-17(16)18)9-8-13-4-3-5-15(12-13)19(21)22/h1-12H,(H,21,22)
InChIKeyTZXPWZLCUOLYNX-UHFFFAOYSA-N
XLogP5.47
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.22
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

3-(2-bromoethenyl)benzoic acid
CID 151248021
3-[(Z)-2-(4-carboxyphenyl)ethenyl]benzoic acid
CID 67720414
1-bromo-4-[(1E,3E)-4-phenylbuta-1,3-dienyl]naphthalene
CID 88544224
3-[(E)-2-(4-hydroxy-2-methylphenyl)ethenyl]benzoic acid
CID 155479639
4-bromo-3-fluorobenzoic acid;3-fluoro-4-[(E)-2-phenylethenyl]benzoic acid;styrene
CID 159443762
5-[2-[4-[2-(3-carboxy-4-hydroxyphenyl)ethenyl]naphthalen-1-yl]ethenyl]-2-hydroxybenzoic acid
CID 54009413
3-[2-[3-(dihydroxymethyl)phenyl]ethenyl]benzoic acid
CID 73456144
3-(2-methylprop-1-enyl)benzoic acid
CID 144799452
1-bromo-4-(2,2-diphenylethenyl)naphthalene
CID 142672723
3-(2-methoxyethenyl)benzoic acid
CID 70467435
3-[(E)-2-pyridazin-4-ylethenyl]benzoic acid
CID 86798848
3-[(E)-2-[5-bromo-6-[difluoro(phosphono)methyl]naphthalen-2-yl]ethenyl]benzoic acid
CID 67500959

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-bromonaphthalen-1-yl)ethenyl]benzoic acid?
The IUPAC name of 3-[2-(4-bromonaphthalen-1-yl)ethenyl]benzoic acid (CID 70566086) is 3-[2-(4-bromonaphthalen-1-yl)ethenyl]benzoic acid.
What is the SMILES notation for 3-[2-(4-bromonaphthalen-1-yl)ethenyl]benzoic acid?
The canonical SMILES for 3-[2-(4-bromonaphthalen-1-yl)ethenyl]benzoic acid is O=C(O)c1cccc(C=Cc2ccc(Br)c3ccccc23)c1.
What is the InChIKey of 3-[2-(4-bromonaphthalen-1-yl)ethenyl]benzoic acid?
The InChIKey is TZXPWZLCUOLYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrO2/c20-18-11-10-14(16-6-1-2-7-17(16)18)9-8-13-4-3-5-15(12-13)19(21)22/h1-12H,(H,21,22).
What are the key properties of 3-[2-(4-bromonaphthalen-1-yl)ethenyl]benzoic acid?
3-[2-(4-bromonaphthalen-1-yl)ethenyl]benzoic acid has a molecular weight of 353.22 g/mol, XLogP of 5.47, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-bromonaphthalen-1-yl)ethenyl]benzoic acid is sourced from PubChem (CID 70566086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).