4-[3-(4-chlorophenoxy)-2-methylphenoxy]butanoic acid

C17H17ClO4 — CID 175360450

IUPAC4-[3-(4-chlorophenoxy)-2-methylphenoxy]butanoic acid
SMILESCc1c(OCCCC(=O)O)cccc1Oc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO4/c1-12-15(21-11-3-6-17(19)20)4-2-5-16(12)22-14-9-7-13(18)8-10-14/h2,4-5,7-10H,3,6,11H2,1H3,(H,19,20)
InChIKeyMFZIVXHMEJBGKO-UHFFFAOYSA-N
MW320.77 g/mol
LogP4.68
Rot. Bonds7

About 4-[3-(4-chlorophenoxy)-2-methylphenoxy]butanoic acid

4-[3-(4-chlorophenoxy)-2-methylphenoxy]butanoic acid (PubChem CID 175360450) has the molecular formula C17H17ClO4 and a molecular weight of 320.77 g/mol. Its IUPAC name is 4-[3-(4-chlorophenoxy)-2-methylphenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-(4-chlorophenoxy)-2-methylphenoxy]butanoic acid
PubChem CID175360450
Molecular FormulaC17H17ClO4
Molecular Weight320.77 g/mol
Exact Mass320.08
IUPAC Name4-[3-(4-chlorophenoxy)-2-methylphenoxy]butanoic acid
SMILESCc1c(OCCCC(=O)O)cccc1Oc1ccc(Cl)cc1
InChIInChI=1S/C17H17ClO4/c1-12-15(21-11-3-6-17(19)20)4-2-5-16(12)22-14-9-7-13(18)8-10-14/h2,4-5,7-10H,3,6,11H2,1H3,(H,19,20)
InChIKeyMFZIVXHMEJBGKO-UHFFFAOYSA-N
XLogP4.68
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.77
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[2-(4-chlorophenoxy)phenyl]propanoic acid
CID 2764439
2-(4-chlorophenoxy)-6-methylbenzoic acid
CID 53418754
4-[4-[[[2-(3-chloro-2-methylphenoxy)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247421
3-[3-(4-chlorophenoxy)propyl-methylamino]propanoic acid
CID 19816774
9-[2-(3-carboxypropoxy)phenoxy]nonanoic acid
CID 18795798
11-[2-(3-carboxypropoxy)-6-methylphenoxy]undecanoic acid
CID 18796148
13-[2-(3-carboxypropoxy)-3-methylphenoxy]tridecanoic acid
CID 18795889
3-[5-(4-chlorophenyl)-1-[2-(2,3-dimethylphenoxy)ethyl]pyrrol-2-yl]propanoic acid
CID 4204054
4-(4-hydroxy-2-phenoxyphenoxy)butanoic acid
CID 66972127
3-[4-[2-(2,3-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20987004
1,3-dibutoxy-2-methylbenzene
CID 14475066
ethane;4-(4-methylphenoxy)butanoic acid
CID 142364163

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenoxy)-2-methylphenoxy]butanoic acid?
The IUPAC name of 4-[3-(4-chlorophenoxy)-2-methylphenoxy]butanoic acid (CID 175360450) is 4-[3-(4-chlorophenoxy)-2-methylphenoxy]butanoic acid.
What is the SMILES notation for 4-[3-(4-chlorophenoxy)-2-methylphenoxy]butanoic acid?
The canonical SMILES for 4-[3-(4-chlorophenoxy)-2-methylphenoxy]butanoic acid is Cc1c(OCCCC(=O)O)cccc1Oc1ccc(Cl)cc1.
What is the InChIKey of 4-[3-(4-chlorophenoxy)-2-methylphenoxy]butanoic acid?
The InChIKey is MFZIVXHMEJBGKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClO4/c1-12-15(21-11-3-6-17(19)20)4-2-5-16(12)22-14-9-7-13(18)8-10-14/h2,4-5,7-10H,3,6,11H2,1H3,(H,19,20).
What are the key properties of 4-[3-(4-chlorophenoxy)-2-methylphenoxy]butanoic acid?
4-[3-(4-chlorophenoxy)-2-methylphenoxy]butanoic acid has a molecular weight of 320.77 g/mol, XLogP of 4.68, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenoxy)-2-methylphenoxy]butanoic acid is sourced from PubChem (CID 175360450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).