(Z)-2-(4-chloro-2-methylphenoxy)-3-formyloxyprop-2-enoic acid

C11H9ClO5 — CID 162166860

IUPAC(Z)-2-(4-chloro-2-methylphenoxy)-3-formyloxyprop-2-enoic acid
SMILESCc1cc(Cl)ccc1O/C(=C\OC=O)C(=O)O
InChIInChI=1S/C11H9ClO5/c1-7-4-8(12)2-3-9(7)17-10(11(14)15)5-16-6-13/h2-6H,1H3,(H,14,15)/b10-5-
InChIKeyAWIVHQABVIYWLR-YHYXMXQVSA-N
MW256.64 g/mol
LogP2.13
Rot. Bonds5

About (Z)-2-(4-chloro-2-methylphenoxy)-3-formyloxyprop-2-enoic acid

(Z)-2-(4-chloro-2-methylphenoxy)-3-formyloxyprop-2-enoic acid (PubChem CID 162166860) has the molecular formula C11H9ClO5 and a molecular weight of 256.64 g/mol. Its IUPAC name is (Z)-2-(4-chloro-2-methylphenoxy)-3-formyloxyprop-2-enoic acid.

Molecular Properties

Compound Name(Z)-2-(4-chloro-2-methylphenoxy)-3-formyloxyprop-2-enoic acid
PubChem CID162166860
Molecular FormulaC11H9ClO5
Molecular Weight256.64 g/mol
Exact Mass256.01
IUPAC Name(Z)-2-(4-chloro-2-methylphenoxy)-3-formyloxyprop-2-enoic acid
SMILESCc1cc(Cl)ccc1O/C(=C\OC=O)C(=O)O
InChIInChI=1S/C11H9ClO5/c1-7-4-8(12)2-3-9(7)17-10(11(14)15)5-16-6-13/h2-6H,1H3,(H,14,15)/b10-5-
InChIKeyAWIVHQABVIYWLR-YHYXMXQVSA-N
XLogP2.13
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.64
LogP ≤ 52.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloro-2-methylphenoxy)-4-methoxybut-2-enoic acid
CID 174422255
(Z)-2-(2,4-dichlorophenoxy)but-2-enedioic acid
CID 11947687
(Z)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid;(E)-2-(4-chloro-2-methoxyphenoxy)but-2-enedioic acid
CID 175803273
(4-chloro-2-methylphenyl) 3-(4-chlorophenyl)propanoate
CID 19221005
2,2-bis(4-chloro-2-methylphenoxy)propanedioic acid
CID 154145035
(4-chloro-2-methylphenyl) 4-phenylbenzoate
CID 4850627
2-[(4-chloro-2-methylphenoxy)carbonyl-methylamino]acetic acid
CID 116819583
(4-chloro-2-methylphenyl) 5-bromofuran-2-carboxylate
CID 1407236
3-(4-chloro-2-methylphenoxy)-4-oxobutanoic acid
CID 89113323
(4-chloro-2-methylphenyl) piperazine-1-carboxylate
CID 82298956
(4-chloro-2-methylphenyl) cyclobutanecarboxylate
CID 78768517
(4-chloro-2-methylphenyl) 2-methoxyethyl carbonate
CID 91694190

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-chloro-2-methylphenoxy)-3-formyloxyprop-2-enoic acid?
The IUPAC name of (Z)-2-(4-chloro-2-methylphenoxy)-3-formyloxyprop-2-enoic acid (CID 162166860) is (Z)-2-(4-chloro-2-methylphenoxy)-3-formyloxyprop-2-enoic acid.
What is the SMILES notation for (Z)-2-(4-chloro-2-methylphenoxy)-3-formyloxyprop-2-enoic acid?
The canonical SMILES for (Z)-2-(4-chloro-2-methylphenoxy)-3-formyloxyprop-2-enoic acid is Cc1cc(Cl)ccc1O/C(=C\OC=O)C(=O)O.
What is the InChIKey of (Z)-2-(4-chloro-2-methylphenoxy)-3-formyloxyprop-2-enoic acid?
The InChIKey is AWIVHQABVIYWLR-YHYXMXQVSA-N. The full InChI is InChI=1S/C11H9ClO5/c1-7-4-8(12)2-3-9(7)17-10(11(14)15)5-16-6-13/h2-6H,1H3,(H,14,15)/b10-5-.
What are the key properties of (Z)-2-(4-chloro-2-methylphenoxy)-3-formyloxyprop-2-enoic acid?
(Z)-2-(4-chloro-2-methylphenoxy)-3-formyloxyprop-2-enoic acid has a molecular weight of 256.64 g/mol, XLogP of 2.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-chloro-2-methylphenoxy)-3-formyloxyprop-2-enoic acid is sourced from PubChem (CID 162166860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).