(E)-5-(4-bromophenyl)-2-hydroxy-3-phenylpent-2-enoic acid

C17H15BrO3 — CID 118672351

IUPAC(E)-5-(4-bromophenyl)-2-hydroxy-3-phenylpent-2-enoic acid
SMILESO=C(O)/C(O)=C(/CCc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H15BrO3/c18-14-9-6-12(7-10-14)8-11-15(16(19)17(20)21)13-4-2-1-3-5-13/h1-7,9-10,19H,8,11H2,(H,20,21)/b16-15+
InChIKeyAXBNWVUAPVKCBV-FOCLMDBBSA-N
MW347.21 g/mol
LogP4.44
Rot. Bonds5

About (E)-5-(4-bromophenyl)-2-hydroxy-3-phenylpent-2-enoic acid

(E)-5-(4-bromophenyl)-2-hydroxy-3-phenylpent-2-enoic acid (PubChem CID 118672351) has the molecular formula C17H15BrO3 and a molecular weight of 347.21 g/mol. Its IUPAC name is (E)-5-(4-bromophenyl)-2-hydroxy-3-phenylpent-2-enoic acid.

Molecular Properties

Compound Name(E)-5-(4-bromophenyl)-2-hydroxy-3-phenylpent-2-enoic acid
PubChem CID118672351
Molecular FormulaC17H15BrO3
Molecular Weight347.21 g/mol
Exact Mass346.02
IUPAC Name(E)-5-(4-bromophenyl)-2-hydroxy-3-phenylpent-2-enoic acid
SMILESO=C(O)/C(O)=C(/CCc1ccc(Br)cc1)c1ccccc1
InChIInChI=1S/C17H15BrO3/c18-14-9-6-12(7-10-14)8-11-15(16(19)17(20)21)13-4-2-1-3-5-13/h1-7,9-10,19H,8,11H2,(H,20,21)/b16-15+
InChIKeyAXBNWVUAPVKCBV-FOCLMDBBSA-N
XLogP4.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-(4-bromophenyl)-2-oxobutanoic acid
CID 82380544
(E)-5-(4-chlorophenyl)-3-(3-fluorophenyl)-2-hydroxypent-2-enoic acid
CID 118672318
4-(4-bromo(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-trien-1-yl)butanoic acid
CID 50940550
4-(4-bromophenyl)butan-2-one;ethane
CID 142922881
5-(4-bromophenyl)-1-phenylpentan-2-one
CID 157218581
5-(4-bromophenyl)-N-(2-phenylethyl)pentanamide
CID 55752390
2-[3-(4-bromophenyl)propanoylamino]benzoic acid
CID 141007972
2,3-dioxo-5-phenylpentanoic acid
CID 54131380
2-(2-bromo-1-phenylethylidene)propanedioic acid
CID 170873772
1,6-diphenylhexane-1,4-dione
CID 70896086
2-[2-(4-bromophenyl)ethyl]benzoic acid
CID 11449587
N-[(2S)-1-(4-bromophenyl)propan-2-yl]-3-phenylpropanamide
CID 51948784

Frequently Asked Questions

What is the IUPAC name of (E)-5-(4-bromophenyl)-2-hydroxy-3-phenylpent-2-enoic acid?
The IUPAC name of (E)-5-(4-bromophenyl)-2-hydroxy-3-phenylpent-2-enoic acid (CID 118672351) is (E)-5-(4-bromophenyl)-2-hydroxy-3-phenylpent-2-enoic acid.
What is the SMILES notation for (E)-5-(4-bromophenyl)-2-hydroxy-3-phenylpent-2-enoic acid?
The canonical SMILES for (E)-5-(4-bromophenyl)-2-hydroxy-3-phenylpent-2-enoic acid is O=C(O)/C(O)=C(/CCc1ccc(Br)cc1)c1ccccc1.
What is the InChIKey of (E)-5-(4-bromophenyl)-2-hydroxy-3-phenylpent-2-enoic acid?
The InChIKey is AXBNWVUAPVKCBV-FOCLMDBBSA-N. The full InChI is InChI=1S/C17H15BrO3/c18-14-9-6-12(7-10-14)8-11-15(16(19)17(20)21)13-4-2-1-3-5-13/h1-7,9-10,19H,8,11H2,(H,20,21)/b16-15+.
What are the key properties of (E)-5-(4-bromophenyl)-2-hydroxy-3-phenylpent-2-enoic acid?
(E)-5-(4-bromophenyl)-2-hydroxy-3-phenylpent-2-enoic acid has a molecular weight of 347.21 g/mol, XLogP of 4.44, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-5-(4-bromophenyl)-2-hydroxy-3-phenylpent-2-enoic acid is sourced from PubChem (CID 118672351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).