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

C34H34ClF2NO5 — CID 69244469

IUPAC4-[[4-carboxybutyl-[2-[2-[difluoro-(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)CCCCN(CCc1ccccc1OC(F)(F)c1ccc(-c2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C34H33F2NO5.ClH/c35-34(36,30-19-17-27(18-20-30)26-8-2-1-3-9-26)42-31-11-5-4-10-28(31)21-23-37(22-7-6-12-32(38)39)24-25-13-15-29(16-14-25)33(40)41;/h1-5,8-11,13-20H,6-7,12,21-24H2,(H,38,39)(H,40,41);1H
InChIKeyUXOWKLIYAFHQJM-UHFFFAOYSA-N
MW610.10 g/mol
LogP7.90
Rot. Bonds15

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

4-[[4-carboxybutyl-[2-[2-[difluoro-(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride (PubChem CID 69244469) has the molecular formula C34H34ClF2NO5 and a molecular weight of 610.10 g/mol. Its IUPAC name is 4-[[4-carboxybutyl-[2-[2-[difluoro-(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[[4-carboxybutyl-[2-[2-[difluoro-(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride
PubChem CID69244469
Molecular FormulaC34H34ClF2NO5
Molecular Weight610.10 g/mol
Exact Mass609.21
IUPAC Name4-[[4-carboxybutyl-[2-[2-[difluoro-(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride
SMILESCl.O=C(O)CCCCN(CCc1ccccc1OC(F)(F)c1ccc(-c2ccccc2)cc1)Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C34H33F2NO5.ClH/c35-34(36,30-19-17-27(18-20-30)26-8-2-1-3-9-26)42-31-11-5-4-10-28(31)21-23-37(22-7-6-12-32(38)39)24-25-13-15-29(16-14-25)33(40)41;/h1-5,8-11,13-20H,6-7,12,21-24H2,(H,38,39)(H,40,41);1H
InChIKeyUXOWKLIYAFHQJM-UHFFFAOYSA-N
XLogP7.90
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.10
LogP ≤ 57.90
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-[[4-carboxybutyl-[[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
CID 10304649
4-[[5-carboxypentyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546313
4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546279
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-[2-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546299
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-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546295
4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 72714827
methyl 2-[4-[[5-oxohexyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]phenyl]acetate
CID 23546365
methyl 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
CID 142049590
4-[[4-carboxybutyl-[[2-[[4-(2-phenylethenyl)phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
CID 74061629

Frequently Asked Questions

What is the IUPAC name of 4-[[4-carboxybutyl-[2-[2-[difluoro-(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride?
The IUPAC name of 4-[[4-carboxybutyl-[2-[2-[difluoro-(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride (CID 69244469) is 4-[[4-carboxybutyl-[2-[2-[difluoro-(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[[4-carboxybutyl-[2-[2-[difluoro-(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride?
The canonical SMILES for 4-[[4-carboxybutyl-[2-[2-[difluoro-(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride is Cl.O=C(O)CCCCN(CCc1ccccc1OC(F)(F)c1ccc(-c2ccccc2)cc1)Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[4-carboxybutyl-[2-[2-[difluoro-(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride?
The InChIKey is UXOWKLIYAFHQJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33F2NO5.ClH/c35-34(36,30-19-17-27(18-20-30)26-8-2-1-3-9-26)42-31-11-5-4-10-28(31)21-23-37(22-7-6-12-32(38)39)24-25-13-15-29(16-14-25)33(40)41;/h1-5,8-11,13-20H,6-7,12,21-24H2,(H,38,39)(H,40,41);1H.
What are the key properties of 4-[[4-carboxybutyl-[2-[2-[difluoro-(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride?
4-[[4-carboxybutyl-[2-[2-[difluoro-(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride has a molecular weight of 610.10 g/mol, XLogP of 7.90, 15 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-[difluoro-(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride is sourced from PubChem (CID 69244469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).