4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid

C33H34N2O5 — CID 118434861

IUPAC4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid
SMILESCC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C33H34N2O5/c1-23-29(9-6-10-31(23)26-7-4-3-5-8-26)22-39-30-16-15-28(20-34-17-18-35-24(2)36)32(19-30)40-21-25-11-13-27(14-12-25)33(37)38/h3-16,19,34H,17-18,20-22H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyALGGADHWZKMJAV-UHFFFAOYSA-N
MW538.64 g/mol
LogP5.74
Rot. Bonds13

About 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid

4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid (PubChem CID 118434861) has the molecular formula C33H34N2O5 and a molecular weight of 538.64 g/mol. Its IUPAC name is 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid
PubChem CID118434861
Molecular FormulaC33H34N2O5
Molecular Weight538.64 g/mol
Exact Mass538.25
IUPAC Name4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid
SMILESCC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1OCc1ccc(C(=O)O)cc1
InChIInChI=1S/C33H34N2O5/c1-23-29(9-6-10-31(23)26-7-4-3-5-8-26)22-39-30-16-15-28(20-34-17-18-35-24(2)36)32(19-30)40-21-25-11-13-27(14-12-25)33(37)38/h3-16,19,34H,17-18,20-22H2,1-2H3,(H,35,36)(H,37,38)
InChIKeyALGGADHWZKMJAV-UHFFFAOYSA-N
XLogP5.74
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.64
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid?
The IUPAC name of 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid (CID 118434861) is 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid.
What is the SMILES notation for 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid?
The canonical SMILES for 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid is CC(=O)NCCNCc1ccc(OCc2cccc(-c3ccccc3)c2C)cc1OCc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid?
The InChIKey is ALGGADHWZKMJAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34N2O5/c1-23-29(9-6-10-31(23)26-7-4-3-5-8-26)22-39-30-16-15-28(20-34-17-18-35-24(2)36)32(19-30)40-21-25-11-13-27(14-12-25)33(37)38/h3-16,19,34H,17-18,20-22H2,1-2H3,(H,35,36)(H,37,38).
What are the key properties of 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid?
4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid has a molecular weight of 538.64 g/mol, XLogP of 5.74, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 118434861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).