(E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-4-ethoxy-5-hydroxypent-2-enoic acid

C13H15BrO5 — CID 23920367

IUPAC(E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-4-ethoxy-5-hydroxypent-2-enoic acid
SMILESCCO[C@H](/C=C/C(=O)O)[C@H](O)c1cc(Br)ccc1O
InChIInChI=1S/C13H15BrO5/c1-2-19-11(5-6-12(16)17)13(18)9-7-8(14)3-4-10(9)15/h3-7,11,13,15,18H,2H2,1H3,(H,16,17)/b6-5+/t11-,13-/m1/s1
InChIKeyFKSHGZQLNCAWFX-ZFAUCMQBSA-N
MW331.16 g/mol
LogP2.23
Rot. Bonds6

About (E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-4-ethoxy-5-hydroxypent-2-enoic acid

(E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-4-ethoxy-5-hydroxypent-2-enoic acid (PubChem CID 23920367) has the molecular formula C13H15BrO5 and a molecular weight of 331.16 g/mol. Its IUPAC name is (E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-4-ethoxy-5-hydroxypent-2-enoic acid.

Molecular Properties

Compound Name(E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-4-ethoxy-5-hydroxypent-2-enoic acid
PubChem CID23920367
Molecular FormulaC13H15BrO5
Molecular Weight331.16 g/mol
Exact Mass330.01
IUPAC Name(E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-4-ethoxy-5-hydroxypent-2-enoic acid
SMILESCCO[C@H](/C=C/C(=O)O)[C@H](O)c1cc(Br)ccc1O
InChIInChI=1S/C13H15BrO5/c1-2-19-11(5-6-12(16)17)13(18)9-7-8(14)3-4-10(9)15/h3-7,11,13,15,18H,2H2,1H3,(H,16,17)/b6-5+/t11-,13-/m1/s1
InChIKeyFKSHGZQLNCAWFX-ZFAUCMQBSA-N
XLogP2.23
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-4-ethoxy-5-hydroxypent-2-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(2-hydroxy-5-iodophenyl)pent-2-enoic acid
CID 23948500
ethyl 2-(5-bromo-2-hydroxyphenyl)-2-hydroxyacetate
CID 117439456
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-5-(3,5-dibromo-2-hydroxyphenyl)-4-ethoxypent-2-enoic acid
CID 23836427
(E,4R,5R)-5-[(4-bromophenyl)carbamoyloxy]-4-ethoxy-5-(3-fluoro-4-hydroxyphenyl)pent-2-enoic acid
CID 23892669
(E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-5-[(4-bromophenyl)carbamoyloxy]-4-methoxypent-2-enoic acid
CID 23749737
4-bromo-2-[1-(2,2-diethoxyethylamino)propyl]phenol
CID 79547688
[(3S,4R)-4-(5-bromo-2-hydroxyphenyl)-4-hydroxy-3-methylbutyl] 2-sulfanylacetate
CID 23920371
3-(5-bromo-2-hydroxyphenyl)-N,3-dihydroxypropanamide
CID 71721725
2-[1-(5-bromo-2-hydroxyphenyl)propylamino]propanoic acid
CID 54959622
(E,4S,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-phenoxypent-2-enoic acid
CID 23749513
(E,4R,5S)-5-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-4-methylpent-2-enoic acid
CID 23807577
(E,4R,5S)-5-hydroxy-5-(4-hydroxynaphthalen-1-yl)-4-methylpent-2-enoic acid
CID 23749489

Frequently Asked Questions

What is the IUPAC name of (E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-4-ethoxy-5-hydroxypent-2-enoic acid?
The IUPAC name of (E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-4-ethoxy-5-hydroxypent-2-enoic acid (CID 23920367) is (E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-4-ethoxy-5-hydroxypent-2-enoic acid.
What is the SMILES notation for (E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-4-ethoxy-5-hydroxypent-2-enoic acid?
The canonical SMILES for (E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-4-ethoxy-5-hydroxypent-2-enoic acid is CCO[C@H](/C=C/C(=O)O)[C@H](O)c1cc(Br)ccc1O.
What is the InChIKey of (E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-4-ethoxy-5-hydroxypent-2-enoic acid?
The InChIKey is FKSHGZQLNCAWFX-ZFAUCMQBSA-N. The full InChI is InChI=1S/C13H15BrO5/c1-2-19-11(5-6-12(16)17)13(18)9-7-8(14)3-4-10(9)15/h3-7,11,13,15,18H,2H2,1H3,(H,16,17)/b6-5+/t11-,13-/m1/s1.
What are the key properties of (E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-4-ethoxy-5-hydroxypent-2-enoic acid?
(E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-4-ethoxy-5-hydroxypent-2-enoic acid has a molecular weight of 331.16 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E,4R,5R)-5-(5-bromo-2-hydroxyphenyl)-4-ethoxy-5-hydroxypent-2-enoic acid is sourced from PubChem (CID 23920367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).