4-[[4-carboxybutyl-[2-[2-[[4-[4-[(4-methoxyphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride

C42H44ClNO7 — CID 72714918

IUPAC4-[[4-carboxybutyl-[2-[2-[[4-[4-[(4-methoxyphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride
SMILESCOc1ccc(COc2ccc(-c3ccc(COc4ccccc4CCN(CCCCC(=O)O)Cc4ccc(C(=O)O)cc4)cc3)cc2)cc1.Cl
InChIInChI=1S/C42H43NO7.ClH/c1-48-38-21-13-33(14-22-38)29-49-39-23-19-35(20-24-39)34-15-11-32(12-16-34)30-50-40-7-3-2-6-36(40)25-27-43(26-5-4-8-41(44)45)28-31-9-17-37(18-10-31)42(46)47;/h2-3,6-7,9-24H,4-5,8,25-30H2,1H3,(H,44,45)(H,46,47);1H
InChIKeyFZAAKJGZCGKJRJ-UHFFFAOYSA-N
MW710.27 g/mol
LogP8.94
Rot. Bonds19

About 4-[[4-carboxybutyl-[2-[2-[[4-[4-[(4-methoxyphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride

4-[[4-carboxybutyl-[2-[2-[[4-[4-[(4-methoxyphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride (PubChem CID 72714918) has the molecular formula C42H44ClNO7 and a molecular weight of 710.27 g/mol. Its IUPAC name is 4-[[4-carboxybutyl-[2-[2-[[4-[4-[(4-methoxyphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[4-carboxybutyl-[2-[2-[[4-[4-[(4-methoxyphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride
PubChem CID72714918
Molecular FormulaC42H44ClNO7
Molecular Weight710.27 g/mol
Exact Mass709.28
IUPAC Name4-[[4-carboxybutyl-[2-[2-[[4-[4-[(4-methoxyphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride
SMILESCOc1ccc(COc2ccc(-c3ccc(COc4ccccc4CCN(CCCCC(=O)O)Cc4ccc(C(=O)O)cc4)cc3)cc2)cc1.Cl
InChIInChI=1S/C42H43NO7.ClH/c1-48-38-21-13-33(14-22-38)29-49-39-23-19-35(20-24-39)34-15-11-32(12-16-34)30-50-40-7-3-2-6-36(40)25-27-43(26-5-4-8-41(44)45)28-31-9-17-37(18-10-31)42(46)47;/h2-3,6-7,9-24H,4-5,8,25-30H2,1H3,(H,44,45)(H,46,47);1H
InChIKeyFZAAKJGZCGKJRJ-UHFFFAOYSA-N
XLogP8.94
TPSA105.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500710.27
LogP ≤ 58.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[[4-carboxybutyl-[2-[2-[[4-[4-[(4-methoxyphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride 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-[[4-carboxybutyl-[2-[2-[[4-[4-[(4-methoxyphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[4-carboxybutyl-[2-[2-[[4-[4-[(4-methoxyphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride (CID 72714918) is 4-[[4-carboxybutyl-[2-[2-[[4-[4-[(4-methoxyphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[4-carboxybutyl-[2-[2-[[4-[4-[(4-methoxyphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[4-carboxybutyl-[2-[2-[[4-[4-[(4-methoxyphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride is COc1ccc(COc2ccc(-c3ccc(COc4ccccc4CCN(CCCCC(=O)O)Cc4ccc(C(=O)O)cc4)cc3)cc2)cc1.Cl.
What is the InChIKey of 4-[[4-carboxybutyl-[2-[2-[[4-[4-[(4-methoxyphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride?
The InChIKey is FZAAKJGZCGKJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43NO7.ClH/c1-48-38-21-13-33(14-22-38)29-49-39-23-19-35(20-24-39)34-15-11-32(12-16-34)30-50-40-7-3-2-6-36(40)25-27-43(26-5-4-8-41(44)45)28-31-9-17-37(18-10-31)42(46)47;/h2-3,6-7,9-24H,4-5,8,25-30H2,1H3,(H,44,45)(H,46,47);1H.
What are the key properties of 4-[[4-carboxybutyl-[2-[2-[[4-[4-[(4-methoxyphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride?
4-[[4-carboxybutyl-[2-[2-[[4-[4-[(4-methoxyphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride has a molecular weight of 710.27 g/mol, XLogP of 8.94, 19 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-carboxybutyl-[2-[2-[[4-[4-[(4-methoxyphenyl)methoxy]phenyl]phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 72714918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).