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

C16H15ClO5 — CID 20988525

IUPAC3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCCOc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClO5/c1-20-14-7-2-11(16(18)19)10-15(14)22-9-8-21-13-5-3-12(17)4-6-13/h2-7,10H,8-9H2,1H3,(H,18,19)
InChIKeyQCHDFYRPPUNUSM-UHFFFAOYSA-N
MW322.74 g/mol
LogP3.50
Rot. Bonds7

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

3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid (PubChem CID 20988525) has the molecular formula C16H15ClO5 and a molecular weight of 322.74 g/mol. Its IUPAC name is 3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid
PubChem CID20988525
Molecular FormulaC16H15ClO5
Molecular Weight322.74 g/mol
Exact Mass322.06
IUPAC Name3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid
SMILESCOc1ccc(C(=O)O)cc1OCCOc1ccc(Cl)cc1
InChIInChI=1S/C16H15ClO5/c1-20-14-7-2-11(16(18)19)10-15(14)22-9-8-21-13-5-3-12(17)4-6-13/h2-7,10H,8-9H2,1H3,(H,18,19)
InChIKeyQCHDFYRPPUNUSM-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-[2-(4-tert-butylphenoxy)ethoxy]-4-methoxybenzoic acid
CID 22683537
4-[2-(4-fluorophenoxy)ethoxy]-3-methoxybenzoic acid
CID 22683971
2-(4-chlorophenoxy)ethyl 2-[(3,4-dimethoxybenzoyl)amino]acetate
CID 3524412
4-[5-(4-carboxy-2-methoxyphenoxy)pentoxy]-3-methoxybenzoic acid
CID 15329160
4-[3-(4-carboxy-2-methoxyphenoxy)propoxy]-3-methoxybenzoic acid
CID 11132553
3-chloro-4-[2-(4-fluorophenoxy)ethoxy]benzoic acid
CID 45418727
3,4-dimethoxybenzoic acid;methanol
CID 144580050
4-methoxy-3-(2-methylsulfonylethoxy)benzoic acid
CID 54937511
methane;4-methoxy-3-(3-methoxypropoxy)benzoic acid;4-methoxy-3-(3-methoxypropoxy)benzoyl chloride
CID 157266381
4-[2-(4-tert-butylphenoxy)ethoxy]-3-ethoxybenzoic acid
CID 22680515
1-[3-amino-4-[2-(4-chlorophenoxy)ethoxy]phenyl]ethanone
CID 93212295
4-methoxy-3-[3-(methylamino)-3-oxopropoxy]benzoic acid
CID 62326859

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid?
The IUPAC name of 3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid (CID 20988525) is 3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid.
What is the SMILES notation for 3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid?
The canonical SMILES for 3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid is COc1ccc(C(=O)O)cc1OCCOc1ccc(Cl)cc1.
What is the InChIKey of 3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid?
The InChIKey is QCHDFYRPPUNUSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClO5/c1-20-14-7-2-11(16(18)19)10-15(14)22-9-8-21-13-5-3-12(17)4-6-13/h2-7,10H,8-9H2,1H3,(H,18,19).
What are the key properties of 3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid?
3-[2-(4-chlorophenoxy)ethoxy]-4-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 3-[2-(4-chlorophenoxy)ethoxy]-4-methoxybenzoic acid is sourced from PubChem (CID 20988525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).