3-bromo-4-[(E)-3-phenylprop-2-enoxy]benzoic acid

C16H13BrO3 — CID 82801750

IUPAC3-bromo-4-[(E)-3-phenylprop-2-enoxy]benzoic acid
SMILESO=C(O)c1ccc(OC/C=C/c2ccccc2)c(Br)c1
InChIInChI=1S/C16H13BrO3/c17-14-11-13(16(18)19)8-9-15(14)20-10-4-7-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,18,19)/b7-4+
InChIKeyCSUMPFRLNRHIAJ-QPJJXVBHSA-N
MW333.18 g/mol
LogP4.24
Rot. Bonds5

About 3-bromo-4-[(E)-3-phenylprop-2-enoxy]benzoic acid

3-bromo-4-[(E)-3-phenylprop-2-enoxy]benzoic acid (PubChem CID 82801750) has the molecular formula C16H13BrO3 and a molecular weight of 333.18 g/mol. Its IUPAC name is 3-bromo-4-[(E)-3-phenylprop-2-enoxy]benzoic acid.

Molecular Properties

Compound Name3-bromo-4-[(E)-3-phenylprop-2-enoxy]benzoic acid
PubChem CID82801750
Molecular FormulaC16H13BrO3
Molecular Weight333.18 g/mol
Exact Mass332.00
IUPAC Name3-bromo-4-[(E)-3-phenylprop-2-enoxy]benzoic acid
SMILESO=C(O)c1ccc(OC/C=C/c2ccccc2)c(Br)c1
InChIInChI=1S/C16H13BrO3/c17-14-11-13(16(18)19)8-9-15(14)20-10-4-7-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,18,19)/b7-4+
InChIKeyCSUMPFRLNRHIAJ-QPJJXVBHSA-N
XLogP4.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.18
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-bromo-4-(2-hydroxy-2-phenylethoxy)benzoic acid
CID 63050259
3-bromo-4-(3-phenoxypropoxy)benzoic acid
CID 60665421
2-[(E)-3-phenylprop-2-enoxy]phenol
CID 12554327
3-chloro-4-(3-phenylprop-2-enoxy)benzaldehyde
CID 76914544
4-methyl-3-[2-[(E)-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]benzoic acid
CID 23122285
3-bromo-4-(3,3,3-trifluoropropoxy)benzoic acid
CID 62034237
3-bromo-4-(2-ethoxyphenoxy)benzoic acid
CID 82800711
3-bromo-4-[2-(2-fluoroanilino)-2-oxoethoxy]benzoic acid
CID 45447437
4-bromo-2-nitro-1-[(E)-3-phenylprop-2-enoxy]benzene
CID 63462553
5-chloro-2-[(E)-3-phenylprop-2-enoxy]benzamide
CID 27266848
3-bromo-4-(2-pyridin-2-ylethoxy)benzoic acid
CID 63052810
4-(2-acetyloxyethoxy)-3-bromobenzoic acid
CID 123879601

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(E)-3-phenylprop-2-enoxy]benzoic acid?
The IUPAC name of 3-bromo-4-[(E)-3-phenylprop-2-enoxy]benzoic acid (CID 82801750) is 3-bromo-4-[(E)-3-phenylprop-2-enoxy]benzoic acid.
What is the SMILES notation for 3-bromo-4-[(E)-3-phenylprop-2-enoxy]benzoic acid?
The canonical SMILES for 3-bromo-4-[(E)-3-phenylprop-2-enoxy]benzoic acid is O=C(O)c1ccc(OC/C=C/c2ccccc2)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(E)-3-phenylprop-2-enoxy]benzoic acid?
The InChIKey is CSUMPFRLNRHIAJ-QPJJXVBHSA-N. The full InChI is InChI=1S/C16H13BrO3/c17-14-11-13(16(18)19)8-9-15(14)20-10-4-7-12-5-2-1-3-6-12/h1-9,11H,10H2,(H,18,19)/b7-4+.
What are the key properties of 3-bromo-4-[(E)-3-phenylprop-2-enoxy]benzoic acid?
3-bromo-4-[(E)-3-phenylprop-2-enoxy]benzoic acid has a molecular weight of 333.18 g/mol, XLogP of 4.24, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(E)-3-phenylprop-2-enoxy]benzoic acid is sourced from PubChem (CID 82801750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).