2-[2-(4-chlorophenoxy)ethoxy]-3-methoxybenzoic acid

C16H15ClO5 — CID 22680011

IUPAC2-[2-(4-chlorophenoxy)ethoxy]-3-methoxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1OCCOc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClO5/c1-20-14-4-2-3-13(16(18)19)15(14)22-10-9-21-12-7-5-11(17)6-8-12/h2-8H,9-10H2,1H3,(H,18,19)
InChIKeySHFWSZQOHCQRFS-UHFFFAOYSA-N
MW322.74 g/mol
LogP3.50
Rot. Bonds7

About 2-[2-(4-chlorophenoxy)ethoxy]-3-methoxybenzoic acid

2-[2-(4-chlorophenoxy)ethoxy]-3-methoxybenzoic acid (PubChem CID 22680011) has the molecular formula C16H15ClO5 and a molecular weight of 322.74 g/mol. Its IUPAC name is 2-[2-(4-chlorophenoxy)ethoxy]-3-methoxybenzoic acid.

Molecular Properties

Compound Name2-[2-(4-chlorophenoxy)ethoxy]-3-methoxybenzoic acid
PubChem CID22680011
Molecular FormulaC16H15ClO5
Molecular Weight322.74 g/mol
Exact Mass322.06
IUPAC Name2-[2-(4-chlorophenoxy)ethoxy]-3-methoxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1OCCOc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClO5/c1-20-14-4-2-3-13(16(18)19)15(14)22-10-9-21-12-7-5-11(17)6-8-12/h2-8H,9-10H2,1H3,(H,18,19)
InChIKeySHFWSZQOHCQRFS-UHFFFAOYSA-N
XLogP3.50
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.74
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-methoxy-2-[2-(4-methylphenoxy)ethoxy]benzoic acid
CID 20991667
3-methoxy-2-[2-(2-phenylphenoxy)ethoxy]benzoic acid
CID 22687712
2-(3-hydroxy-3-methylbutoxy)-3-methoxybenzoic acid
CID 79359631
3-methoxy-2-[2-(3-methylbutoxy)ethoxy]benzoic acid
CID 61483895
3-methoxy-2-(3-methylsulfonylpropoxy)benzoic acid
CID 63190588
3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid
CID 20988525
3-methoxy-2-(2-propylsulfonylethoxy)benzoic acid
CID 106721769
3-methoxy-2-(2-methylprop-2-enoxy)benzoic acid
CID 61379741
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
N-[2-(4-chlorophenoxy)ethyl]-2-hydroxy-3-methoxy-N-methylbenzamide
CID 112792660
3-butoxy-2-methoxybenzoic acid
CID 82161610
2-[3-(4-hydroxyphenoxy)propoxy]-3-octadecoxybenzoic acid
CID 18951573

Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-chlorophenoxy)ethoxy]-3-methoxybenzoic acid?
The IUPAC name of 2-[2-(4-chlorophenoxy)ethoxy]-3-methoxybenzoic acid (CID 22680011) is 2-[2-(4-chlorophenoxy)ethoxy]-3-methoxybenzoic acid.
What is the SMILES notation for 2-[2-(4-chlorophenoxy)ethoxy]-3-methoxybenzoic acid?
The canonical SMILES for 2-[2-(4-chlorophenoxy)ethoxy]-3-methoxybenzoic acid is COc1cccc(C(=O)O)c1OCCOc1ccc(Cl)cc1.
What is the InChIKey of 2-[2-(4-chlorophenoxy)ethoxy]-3-methoxybenzoic acid?
The InChIKey is SHFWSZQOHCQRFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO5/c1-20-14-4-2-3-13(16(18)19)15(14)22-10-9-21-12-7-5-11(17)6-8-12/h2-8H,9-10H2,1H3,(H,18,19).
What are the key properties of 2-[2-(4-chlorophenoxy)ethoxy]-3-methoxybenzoic acid?
2-[2-(4-chlorophenoxy)ethoxy]-3-methoxybenzoic acid has a molecular weight of 322.74 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-chlorophenoxy)ethoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 22680011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).