4-[4-[[[2-(3-chloro-2-methylphenoxy)acetyl]amino]methyl]phenoxy]butanoic acid

C20H22ClNO5 — CID 119247421

IUPAC4-[4-[[[2-(3-chloro-2-methylphenoxy)acetyl]amino]methyl]phenoxy]butanoic acid
SMILESCc1c(Cl)cccc1OCC(=O)NCc1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C20H22ClNO5/c1-14-17(21)4-2-5-18(14)27-13-19(23)22-12-15-7-9-16(10-8-15)26-11-3-6-20(24)25/h2,4-5,7-10H,3,6,11-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyMKIBZTIAECMYQM-UHFFFAOYSA-N
MW391.85 g/mol
LogP3.59
Rot. Bonds10

About 4-[4-[[[2-(3-chloro-2-methylphenoxy)acetyl]amino]methyl]phenoxy]butanoic acid

4-[4-[[[2-(3-chloro-2-methylphenoxy)acetyl]amino]methyl]phenoxy]butanoic acid (PubChem CID 119247421) has the molecular formula C20H22ClNO5 and a molecular weight of 391.85 g/mol. Its IUPAC name is 4-[4-[[[2-(3-chloro-2-methylphenoxy)acetyl]amino]methyl]phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[4-[[[2-(3-chloro-2-methylphenoxy)acetyl]amino]methyl]phenoxy]butanoic acid
PubChem CID119247421
Molecular FormulaC20H22ClNO5
Molecular Weight391.85 g/mol
Exact Mass391.12
IUPAC Name4-[4-[[[2-(3-chloro-2-methylphenoxy)acetyl]amino]methyl]phenoxy]butanoic acid
SMILESCc1c(Cl)cccc1OCC(=O)NCc1ccc(OCCCC(=O)O)cc1
InChIInChI=1S/C20H22ClNO5/c1-14-17(21)4-2-5-18(14)27-13-19(23)22-12-15-7-9-16(10-8-15)26-11-3-6-20(24)25/h2,4-5,7-10H,3,6,11-13H2,1H3,(H,22,23)(H,24,25)
InChIKeyMKIBZTIAECMYQM-UHFFFAOYSA-N
XLogP3.59
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.85
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[4-[[[2-(3-chloro-2-methylphenoxy)acetyl]amino]methyl]phenoxy]butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[4-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247252
4-[4-[[3-(3,5-dimethylphenyl)propanoylamino]methyl]phenoxy]butanoic acid
CID 120527515
2-(2,3-dimethylphenoxy)-N-[(4-methoxyphenyl)methyl]acetamide
CID 2711623
4-[4-[[(2,3-dimethylbenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119246992
4-[4-[[[2-(4-ethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247424
4-[4-[[[2-(4-methoxyphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247341
4-[4-[[(2,3-dimethoxybenzoyl)amino]methyl]phenoxy]butanoic acid
CID 119247051
4-[4-[[[2-(2,5-dimethylphenyl)acetyl]amino]methyl]phenoxy]butanoic acid
CID 119247331
2-(2,3-dimethylphenoxy)-N-[(4-propan-2-yloxyphenyl)methyl]acetamide
CID 43911139
4-oxo-4-[[4-(3-phenylpropoxy)phenyl]methylamino]butanoic acid
CID 20990989
4-[[2-(2-chlorophenoxy)acetyl]amino]butanoic acid
CID 43239206
2-(2-chlorophenoxy)-N-[(4-fluorophenyl)methyl]acetamide
CID 2631895

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[2-(3-chloro-2-methylphenoxy)acetyl]amino]methyl]phenoxy]butanoic acid?
The IUPAC name of 4-[4-[[[2-(3-chloro-2-methylphenoxy)acetyl]amino]methyl]phenoxy]butanoic acid (CID 119247421) is 4-[4-[[[2-(3-chloro-2-methylphenoxy)acetyl]amino]methyl]phenoxy]butanoic acid.
What is the SMILES notation for 4-[4-[[[2-(3-chloro-2-methylphenoxy)acetyl]amino]methyl]phenoxy]butanoic acid?
The canonical SMILES for 4-[4-[[[2-(3-chloro-2-methylphenoxy)acetyl]amino]methyl]phenoxy]butanoic acid is Cc1c(Cl)cccc1OCC(=O)NCc1ccc(OCCCC(=O)O)cc1.
What is the InChIKey of 4-[4-[[[2-(3-chloro-2-methylphenoxy)acetyl]amino]methyl]phenoxy]butanoic acid?
The InChIKey is MKIBZTIAECMYQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO5/c1-14-17(21)4-2-5-18(14)27-13-19(23)22-12-15-7-9-16(10-8-15)26-11-3-6-20(24)25/h2,4-5,7-10H,3,6,11-13H2,1H3,(H,22,23)(H,24,25).
What are the key properties of 4-[4-[[[2-(3-chloro-2-methylphenoxy)acetyl]amino]methyl]phenoxy]butanoic acid?
4-[4-[[[2-(3-chloro-2-methylphenoxy)acetyl]amino]methyl]phenoxy]butanoic acid has a molecular weight of 391.85 g/mol, XLogP of 3.59, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[2-(3-chloro-2-methylphenoxy)acetyl]amino]methyl]phenoxy]butanoic acid is sourced from PubChem (CID 119247421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).