4-(2-chloro-5-methylphenoxy)but-2-enoic acid

C11H11ClO3 — CID 76940745

IUPAC4-(2-chloro-5-methylphenoxy)but-2-enoic acid
SMILESCc1ccc(Cl)c(OCC=CC(=O)O)c1
InChIInChI=1S/C11H11ClO3/c1-8-4-5-9(12)10(7-8)15-6-2-3-11(13)14/h2-5,7H,6H2,1H3,(H,13,14)
InChIKeyZTTZBJUHWCBGSN-UHFFFAOYSA-N
MW226.66 g/mol
LogP2.67
Rot. Bonds4

About 4-(2-chloro-5-methylphenoxy)but-2-enoic acid

4-(2-chloro-5-methylphenoxy)but-2-enoic acid (PubChem CID 76940745) has the molecular formula C11H11ClO3 and a molecular weight of 226.66 g/mol. Its IUPAC name is 4-(2-chloro-5-methylphenoxy)but-2-enoic acid.

Molecular Properties

Compound Name4-(2-chloro-5-methylphenoxy)but-2-enoic acid
PubChem CID76940745
Molecular FormulaC11H11ClO3
Molecular Weight226.66 g/mol
Exact Mass226.04
IUPAC Name4-(2-chloro-5-methylphenoxy)but-2-enoic acid
SMILESCc1ccc(Cl)c(OCC=CC(=O)O)c1
InChIInChI=1S/C11H11ClO3/c1-8-4-5-9(12)10(7-8)15-6-2-3-11(13)14/h2-5,7H,6H2,1H3,(H,13,14)
InChIKeyZTTZBJUHWCBGSN-UHFFFAOYSA-N
XLogP2.67
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.66
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-(2-chlorophenoxy)but-2-enoic acid
CID 62342104
(E)-4-(2-chloro-4-fluorophenoxy)but-2-enoic acid
CID 62342499
7-(2-chloro-5-methylphenoxy)heptanoic acid
CID 39369862
(E)-3-[4-(2-chloro-5-methylphenoxy)phenyl]prop-2-enoic acid
CID 43364461
4-(2-chloro-4-methylphenoxy)-2-methylbut-2-enoic acid
CID 77076361
2-(2-chloro-5-methylphenoxy)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 112775473
(E)-3-(2-chloro-5-methylphenyl)prop-2-enoic acid
CID 21495548
5-(2-chloro-5-methylphenoxy)pentanehydrazide
CID 63576775
1-(2-chloro-5-methylphenoxy)-4-methylpentan-3-one
CID 92931877
3-(2-chloro-5-methylphenoxy)-1-cyclopropylpropan-1-one
CID 92931184
(E)-4-[(5-chloro-2-iodo-3-pyridinyl)oxy]but-2-enoic acid
CID 126674356
2-(2-chloro-5-methylphenoxy)ethylurea
CID 82081437

Frequently Asked Questions

What is the IUPAC name of 4-(2-chloro-5-methylphenoxy)but-2-enoic acid?
The IUPAC name of 4-(2-chloro-5-methylphenoxy)but-2-enoic acid (CID 76940745) is 4-(2-chloro-5-methylphenoxy)but-2-enoic acid.
What is the SMILES notation for 4-(2-chloro-5-methylphenoxy)but-2-enoic acid?
The canonical SMILES for 4-(2-chloro-5-methylphenoxy)but-2-enoic acid is Cc1ccc(Cl)c(OCC=CC(=O)O)c1.
What is the InChIKey of 4-(2-chloro-5-methylphenoxy)but-2-enoic acid?
The InChIKey is ZTTZBJUHWCBGSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO3/c1-8-4-5-9(12)10(7-8)15-6-2-3-11(13)14/h2-5,7H,6H2,1H3,(H,13,14).
What are the key properties of 4-(2-chloro-5-methylphenoxy)but-2-enoic acid?
4-(2-chloro-5-methylphenoxy)but-2-enoic acid has a molecular weight of 226.66 g/mol, XLogP of 2.67, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloro-5-methylphenoxy)but-2-enoic acid is sourced from PubChem (CID 76940745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).