5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid

C16H11BrO4 — CID 54854493

IUPAC5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
SMILESO=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C16H11BrO4/c17-12-7-8-14(13(10-12)16(19)20)21-15(18)9-6-11-4-2-1-3-5-11/h1-10H,(H,19,20)/b9-6+
InChIKeyMHDNYPLGMSHIPK-RMKNXTFCSA-N
MW347.16 g/mol
LogP3.77
Rot. Bonds4

About 5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid

5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid (PubChem CID 54854493) has the molecular formula C16H11BrO4 and a molecular weight of 347.16 g/mol. Its IUPAC name is 5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid.

Molecular Properties

Compound Name5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
PubChem CID54854493
Molecular FormulaC16H11BrO4
Molecular Weight347.16 g/mol
Exact Mass345.98
IUPAC Name5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid
SMILESO=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1C(=O)O
InChIInChI=1S/C16H11BrO4/c17-12-7-8-14(13(10-12)16(19)20)21-15(18)9-6-11-4-2-1-3-5-11/h1-10H,(H,19,20)/b9-6+
InChIKeyMHDNYPLGMSHIPK-RMKNXTFCSA-N
XLogP3.77
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.16
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-bromophenyl) 3-phenylprop-2-enoate
CID 759220
5-chloro-2-[(E)-3-(4-chlorophenyl)prop-2-enoyl]oxybenzoic acid
CID 54854829
(2-carbamoylphenyl) 3-phenylprop-2-enoate
CID 142713579
[3,5-bis[[(E)-3-phenylprop-2-enoyl]oxy]phenyl] (E)-3-phenylprop-2-enoate
CID 59860900
5-bromo-2-(3-phenylprop-2-enoylamino)benzoic acid
CID 72738376
methyl 2-[(E)-3-phenylprop-2-enoyl]oxybenzoate
CID 6232774
(2-methoxyphenyl) (E)-3-(3-bromophenyl)prop-2-enoate
CID 8778589
(2-bromo-3-fluorophenyl) 3-phenylprop-2-enoate
CID 175409204
[3-methoxy-4-(3-phenylprop-2-enoyloxy)phenyl] 3-phenylprop-2-enoate
CID 123758297
1-(5-bromo-2-fluorophenyl)-3-phenylprop-2-en-1-one
CID 71848316
[2-(bromomethyl)phenyl] 3-phenylprop-2-enoate
CID 72974963
5-bromo-2-(4-bromo-2-carboxyphenoxy)benzoic acid
CID 54758731

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid?
The IUPAC name of 5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid (CID 54854493) is 5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid.
What is the SMILES notation for 5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid?
The canonical SMILES for 5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid is O=C(/C=C/c1ccccc1)Oc1ccc(Br)cc1C(=O)O.
What is the InChIKey of 5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid?
The InChIKey is MHDNYPLGMSHIPK-RMKNXTFCSA-N. The full InChI is InChI=1S/C16H11BrO4/c17-12-7-8-14(13(10-12)16(19)20)21-15(18)9-6-11-4-2-1-3-5-11/h1-10H,(H,19,20)/b9-6+.
What are the key properties of 5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid?
5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid has a molecular weight of 347.16 g/mol, XLogP of 3.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(E)-3-phenylprop-2-enoyl]oxybenzoic acid is sourced from PubChem (CID 54854493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).