(Z)-4-(4-chlorophenoxy)-2-hydroxy-3-phenylbut-2-enoic acid

C16H13ClO4 — CID 118672362

IUPAC(Z)-4-(4-chlorophenoxy)-2-hydroxy-3-phenylbut-2-enoic acid
SMILESO=C(O)/C(O)=C(/COc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H13ClO4/c17-12-6-8-13(9-7-12)21-10-14(15(18)16(19)20)11-4-2-1-3-5-11/h1-9,18H,10H2,(H,19,20)/b15-14+
InChIKeyOCDGAAXUHLFNPO-CCEZHUSRSA-N
MW304.73 g/mol
LogP3.77
Rot. Bonds5

About (Z)-4-(4-chlorophenoxy)-2-hydroxy-3-phenylbut-2-enoic acid

(Z)-4-(4-chlorophenoxy)-2-hydroxy-3-phenylbut-2-enoic acid (PubChem CID 118672362) has the molecular formula C16H13ClO4 and a molecular weight of 304.73 g/mol. Its IUPAC name is (Z)-4-(4-chlorophenoxy)-2-hydroxy-3-phenylbut-2-enoic acid.

Molecular Properties

Compound Name(Z)-4-(4-chlorophenoxy)-2-hydroxy-3-phenylbut-2-enoic acid
PubChem CID118672362
Molecular FormulaC16H13ClO4
Molecular Weight304.73 g/mol
Exact Mass304.05
IUPAC Name(Z)-4-(4-chlorophenoxy)-2-hydroxy-3-phenylbut-2-enoic acid
SMILESO=C(O)/C(O)=C(/COc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H13ClO4/c17-12-6-8-13(9-7-12)21-10-14(15(18)16(19)20)11-4-2-1-3-5-11/h1-9,18H,10H2,(H,19,20)/b15-14+
InChIKeyOCDGAAXUHLFNPO-CCEZHUSRSA-N
XLogP3.77
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.73
LogP ≤ 53.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-chlorophenoxy)-3-phenylbut-2-enoic acid
CID 66759105
[3-(4-chlorophenoxy)-2-phenylprop-1-enyl] formate
CID 123284272
bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418
2-(4-phenacyloxyphenoxy)-1-phenylethanone
CID 962120
[2-(4-chlorophenyl)-2-oxoethyl] 2-(4-benzoylphenoxy)acetate
CID 8925584
[(E)-1-phenylethylideneamino] 2-(4-chlorophenoxy)acetate
CID 6149846
(2-oxo-1,2-diphenylethyl) 2-(4-chlorophenoxy)acetate
CID 3488846
2-(4-chlorophenoxy)acetyl iodide
CID 134255037
2-(4-chlorophenoxy)-1-(2-hydroxyphenyl)ethanone
CID 71616835
disodium bis(2-(4-chlorophenoxy)acetate)
CID 141454820
azanium 2-(4-chlorophenoxy)acetate
CID 142591022
(4-chlorophenyl) 2-[4-[2-(4-chlorophenoxy)-2-oxoethoxy]phenoxy]acetate
CID 10503577

Frequently Asked Questions

What is the IUPAC name of (Z)-4-(4-chlorophenoxy)-2-hydroxy-3-phenylbut-2-enoic acid?
The IUPAC name of (Z)-4-(4-chlorophenoxy)-2-hydroxy-3-phenylbut-2-enoic acid (CID 118672362) is (Z)-4-(4-chlorophenoxy)-2-hydroxy-3-phenylbut-2-enoic acid.
What is the SMILES notation for (Z)-4-(4-chlorophenoxy)-2-hydroxy-3-phenylbut-2-enoic acid?
The canonical SMILES for (Z)-4-(4-chlorophenoxy)-2-hydroxy-3-phenylbut-2-enoic acid is O=C(O)/C(O)=C(/COc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of (Z)-4-(4-chlorophenoxy)-2-hydroxy-3-phenylbut-2-enoic acid?
The InChIKey is OCDGAAXUHLFNPO-CCEZHUSRSA-N. The full InChI is InChI=1S/C16H13ClO4/c17-12-6-8-13(9-7-12)21-10-14(15(18)16(19)20)11-4-2-1-3-5-11/h1-9,18H,10H2,(H,19,20)/b15-14+.
What are the key properties of (Z)-4-(4-chlorophenoxy)-2-hydroxy-3-phenylbut-2-enoic acid?
(Z)-4-(4-chlorophenoxy)-2-hydroxy-3-phenylbut-2-enoic acid has a molecular weight of 304.73 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-(4-chlorophenoxy)-2-hydroxy-3-phenylbut-2-enoic acid is sourced from PubChem (CID 118672362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).