(E)-2-(carboxymethoxy)-3-(4-chlorophenyl)pent-2-enoic acid

C13H13ClO5 — CID 23242044

IUPAC(E)-2-(carboxymethoxy)-3-(4-chlorophenyl)pent-2-enoic acid
SMILESCC/C(=C(\OCC(=O)O)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO5/c1-2-10(8-3-5-9(14)6-4-8)12(13(17)18)19-7-11(15)16/h3-6H,2,7H2,1H3,(H,15,16)(H,17,18)/b12-10+
InChIKeyWABYRDWEQQXRRX-ZRDIBKRKSA-N
MW284.70 g/mol
LogP2.65
Rot. Bonds6

About (E)-2-(carboxymethoxy)-3-(4-chlorophenyl)pent-2-enoic acid

(E)-2-(carboxymethoxy)-3-(4-chlorophenyl)pent-2-enoic acid (PubChem CID 23242044) has the molecular formula C13H13ClO5 and a molecular weight of 284.70 g/mol. Its IUPAC name is (E)-2-(carboxymethoxy)-3-(4-chlorophenyl)pent-2-enoic acid.

Molecular Properties

Compound Name(E)-2-(carboxymethoxy)-3-(4-chlorophenyl)pent-2-enoic acid
PubChem CID23242044
Molecular FormulaC13H13ClO5
Molecular Weight284.70 g/mol
Exact Mass284.05
IUPAC Name(E)-2-(carboxymethoxy)-3-(4-chlorophenyl)pent-2-enoic acid
SMILESCC/C(=C(\OCC(=O)O)C(=O)O)c1ccc(Cl)cc1
InChIInChI=1S/C13H13ClO5/c1-2-10(8-3-5-9(14)6-4-8)12(13(17)18)19-7-11(15)16/h3-6H,2,7H2,1H3,(H,15,16)(H,17,18)/b12-10+
InChIKeyWABYRDWEQQXRRX-ZRDIBKRKSA-N
XLogP2.65
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.70
LogP ≤ 52.65
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

2-amino-1-(4-chlorophenyl)butan-1-one
CID 2831614
2-[2-(4-chlorophenyl)-2-oxoethoxy]acetic acid
CID 61328747
(2S)-2-amino-1-(4-chlorophenyl)butan-1-one
CID 779152
(Z)-2-(4-chlorophenyl)-4-ethoxy-4-oxobut-2-enoic acid
CID 141256904
3-(4-chlorobenzoyl)pentanoic acid
CID 174540259
bis(2-(4-chlorophenoxy)acetic acid);zinc
CID 11201418
(Z)-3-(4-chlorophenyl)-5-methyl-2-(2-methylpropyl)hex-2-enoic acid
CID 67448455
2-butan-2-yloxy-1-(4-chlorophenyl)ethanone
CID 60902738
2-(4-chlorophenoxy)acetic acid;ethyl(dimethyl)stannane
CID 174737533
2-(3-chloro-5-methylbenzoyl)oxyacetic acid
CID 137421993
4-(4-chlorophenyl)-3-methyl-4-oxobutanoic acid
CID 2874620
1-(4-chlorophenyl)-2-hydroxypentan-1-one
CID 103453897

Frequently Asked Questions

What is the IUPAC name of (E)-2-(carboxymethoxy)-3-(4-chlorophenyl)pent-2-enoic acid?
The IUPAC name of (E)-2-(carboxymethoxy)-3-(4-chlorophenyl)pent-2-enoic acid (CID 23242044) is (E)-2-(carboxymethoxy)-3-(4-chlorophenyl)pent-2-enoic acid.
What is the SMILES notation for (E)-2-(carboxymethoxy)-3-(4-chlorophenyl)pent-2-enoic acid?
The canonical SMILES for (E)-2-(carboxymethoxy)-3-(4-chlorophenyl)pent-2-enoic acid is CC/C(=C(\OCC(=O)O)C(=O)O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-2-(carboxymethoxy)-3-(4-chlorophenyl)pent-2-enoic acid?
The InChIKey is WABYRDWEQQXRRX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C13H13ClO5/c1-2-10(8-3-5-9(14)6-4-8)12(13(17)18)19-7-11(15)16/h3-6H,2,7H2,1H3,(H,15,16)(H,17,18)/b12-10+.
What are the key properties of (E)-2-(carboxymethoxy)-3-(4-chlorophenyl)pent-2-enoic acid?
(E)-2-(carboxymethoxy)-3-(4-chlorophenyl)pent-2-enoic acid has a molecular weight of 284.70 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(carboxymethoxy)-3-(4-chlorophenyl)pent-2-enoic acid is sourced from PubChem (CID 23242044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).