2-[N-(carboxymethyl)-3-[3-(2-methoxyphenoxy)propoxy]-5-octadecoxyanilino]acetic acid

C38H59NO8 — CID 19018977

IUPAC2-[N-(carboxymethyl)-3-[3-(2-methoxyphenoxy)propoxy]-5-octadecoxyanilino]acetic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cc(OCCCOc2ccccc2OC)cc(N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C38H59NO8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-45-33-27-32(39(30-37(40)41)31-38(42)43)28-34(29-33)46-25-21-26-47-36-23-19-18-22-35(36)44-2/h18-19,22-23,27-29H,3-17,20-21,24-26,30-31H2,1-2H3,(H,40,41)(H,42,43)
InChIKeyAFJSCQXVAGSWMY-UHFFFAOYSA-N
MW657.89 g/mol
LogP9.16
Rot. Bonds30

About 2-[N-(carboxymethyl)-3-[3-(2-methoxyphenoxy)propoxy]-5-octadecoxyanilino]acetic acid

2-[N-(carboxymethyl)-3-[3-(2-methoxyphenoxy)propoxy]-5-octadecoxyanilino]acetic acid (PubChem CID 19018977) has the molecular formula C38H59NO8 and a molecular weight of 657.89 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-3-[3-(2-methoxyphenoxy)propoxy]-5-octadecoxyanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(carboxymethyl)-3-[3-(2-methoxyphenoxy)propoxy]-5-octadecoxyanilino]acetic acid
PubChem CID19018977
Molecular FormulaC38H59NO8
Molecular Weight657.89 g/mol
Exact Mass657.42
IUPAC Name2-[N-(carboxymethyl)-3-[3-(2-methoxyphenoxy)propoxy]-5-octadecoxyanilino]acetic acid
SMILESCCCCCCCCCCCCCCCCCCOc1cc(OCCCOc2ccccc2OC)cc(N(CC(=O)O)CC(=O)O)c1
InChIInChI=1S/C38H59NO8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-45-33-27-32(39(30-37(40)41)31-38(42)43)28-34(29-33)46-25-21-26-47-36-23-19-18-22-35(36)44-2/h18-19,22-23,27-29H,3-17,20-21,24-26,30-31H2,1-2H3,(H,40,41)(H,42,43)
InChIKeyAFJSCQXVAGSWMY-UHFFFAOYSA-N
XLogP9.16
TPSA114.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds30
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.89
LogP ≤ 59.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[N-(carboxymethyl)-3-[3-(2-methoxyphenoxy)propoxy]-5-octadecoxyanilino]acetic 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

2-[N-(carboxymethyl)-3-[3-(2-methylsulfinylphenoxy)propoxy]-5-octadecoxyanilino]acetic acid
CID 19389130
2-[N-(carboxymethyl)-3-ethoxy-5-octadecoxyanilino]acetic acid
CID 19389165
2-[N-(carboxymethyl)-3-octadeca-9,12-dienoxyanilino]acetic acid
CID 67847893
11-(2-methoxyphenoxy)undecanoic acid
CID 54541327
2-[N-(carboxymethyl)-3-[5-(2,3-dihydroxyphenyl)pentoxy]-4-tetradecoxyanilino]acetic acid
CID 19388964
2-[N-(carboxymethyl)-3,5-di(octanoyloxy)anilino]acetic acid
CID 19389022
1-[3-[5-(2-methoxyphenoxy)pentoxy]phenyl]-1-sulfanylurea
CID 87639182
methyl 3-[bis(2-oxo-2-phenylmethoxyethyl)amino]-5-octadecoxybenzoate
CID 19388997
1-methoxy-2-(4-phenoxybutoxy)benzene
CID 2252132
1-methoxy-2-[12-(2-methoxyphenoxy)dodecoxy]benzene
CID 134880850
N-(3-hexoxyphenyl)-2-(2-methoxyphenoxy)acetamide
CID 17094764
phenyl 3-methoxy-5-octadecoxybenzoate
CID 57004743

Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-3-[3-(2-methoxyphenoxy)propoxy]-5-octadecoxyanilino]acetic acid?
The IUPAC name of 2-[N-(carboxymethyl)-3-[3-(2-methoxyphenoxy)propoxy]-5-octadecoxyanilino]acetic acid (CID 19018977) is 2-[N-(carboxymethyl)-3-[3-(2-methoxyphenoxy)propoxy]-5-octadecoxyanilino]acetic acid.
What is the SMILES notation for 2-[N-(carboxymethyl)-3-[3-(2-methoxyphenoxy)propoxy]-5-octadecoxyanilino]acetic acid?
The canonical SMILES for 2-[N-(carboxymethyl)-3-[3-(2-methoxyphenoxy)propoxy]-5-octadecoxyanilino]acetic acid is CCCCCCCCCCCCCCCCCCOc1cc(OCCCOc2ccccc2OC)cc(N(CC(=O)O)CC(=O)O)c1.
What is the InChIKey of 2-[N-(carboxymethyl)-3-[3-(2-methoxyphenoxy)propoxy]-5-octadecoxyanilino]acetic acid?
The InChIKey is AFJSCQXVAGSWMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H59NO8/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-20-24-45-33-27-32(39(30-37(40)41)31-38(42)43)28-34(29-33)46-25-21-26-47-36-23-19-18-22-35(36)44-2/h18-19,22-23,27-29H,3-17,20-21,24-26,30-31H2,1-2H3,(H,40,41)(H,42,43).
What are the key properties of 2-[N-(carboxymethyl)-3-[3-(2-methoxyphenoxy)propoxy]-5-octadecoxyanilino]acetic acid?
2-[N-(carboxymethyl)-3-[3-(2-methoxyphenoxy)propoxy]-5-octadecoxyanilino]acetic acid has a molecular weight of 657.89 g/mol, XLogP of 9.16, 30 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(carboxymethyl)-3-[3-(2-methoxyphenoxy)propoxy]-5-octadecoxyanilino]acetic acid is sourced from PubChem (CID 19018977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).