4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid

C37H41NO5 — CID 23546279

IUPAC4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
SMILESCCCc1ccc(-c2ccc(COc3ccccc3CCN(CCCCC(=O)O)Cc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C37H41NO5/c1-2-7-28-11-17-31(18-12-28)32-19-15-30(16-20-32)27-43-35-9-4-3-8-33(35)23-25-38(24-6-5-10-36(39)40)26-29-13-21-34(22-14-29)37(41)42/h3-4,8-9,11-22H,2,5-7,10,23-27H2,1H3,(H,39,40)(H,41,42)
InChIKeySJWODYAJJWPHIE-UHFFFAOYSA-N
MW579.74 g/mol
LogP7.88
Rot. Bonds17

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

4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid (PubChem CID 23546279) has the molecular formula C37H41NO5 and a molecular weight of 579.74 g/mol. Its IUPAC name is 4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
PubChem CID23546279
Molecular FormulaC37H41NO5
Molecular Weight579.74 g/mol
Exact Mass579.30
IUPAC Name4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
SMILESCCCc1ccc(-c2ccc(COc3ccccc3CCN(CCCCC(=O)O)Cc3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C37H41NO5/c1-2-7-28-11-17-31(18-12-28)32-19-15-30(16-20-32)27-43-35-9-4-3-8-33(35)23-25-38(24-6-5-10-36(39)40)26-29-13-21-34(22-14-29)37(41)42/h3-4,8-9,11-22H,2,5-7,10,23-27H2,1H3,(H,39,40)(H,41,42)
InChIKeySJWODYAJJWPHIE-UHFFFAOYSA-N
XLogP7.88
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.74
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-carboxypentyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546313
4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 72714827
4-[[4-carboxybutyl-[2-[2-[(4-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546295
4-[[4-carboxybutyl-[2-[2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546284
4-[[4-carboxybutyl-[2-[2-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546299
4-[[4-carboxybutyl-[2-[2-(4-phenylbutoxy)phenyl]ethyl]amino]methyl]benzoic acid
CID 23546291
4-[[4-carboxybutyl-[2-[2-[[2-chloro-4-(4-fluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 10188686
4-[[4-carboxybutyl-[[2-[[4-(2-phenylethenyl)phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
CID 74061629
4-[[4-carboxybutyl-[[2-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
CID 23546310
4-[[4-carboxybutyl-[2-[2-[difluoro-(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride
CID 69244469
methyl 2-[4-[[5-oxohexyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]phenyl]acetate
CID 23546365
4-[[2-(4-carboxyphenoxy)ethyl-[2-[2-[[4-(2-methoxyethoxy)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546243

Frequently Asked Questions

What is the IUPAC name of 4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid (CID 23546279) is 4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid is CCCc1ccc(-c2ccc(COc3ccccc3CCN(CCCCC(=O)O)Cc3ccc(C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid?
The InChIKey is SJWODYAJJWPHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41NO5/c1-2-7-28-11-17-31(18-12-28)32-19-15-30(16-20-32)27-43-35-9-4-3-8-33(35)23-25-38(24-6-5-10-36(39)40)26-29-13-21-34(22-14-29)37(41)42/h3-4,8-9,11-22H,2,5-7,10,23-27H2,1H3,(H,39,40)(H,41,42).
What are the key properties of 4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid?
4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid has a molecular weight of 579.74 g/mol, XLogP of 7.88, 17 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid is sourced from PubChem (CID 23546279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).