4-[[4-carboxybutyl-[[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid

C34H30F5NO5 — CID 10304649

IUPAC4-[[4-carboxybutyl-[[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
SMILESO=C(O)CCCCN(Cc1ccc(C(=O)O)cc1)Cc1ccccc1OC(F)(F)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H30F5NO5/c35-33(36,37)28-16-12-24(13-17-28)25-14-18-29(19-15-25)34(38,39)45-30-6-2-1-5-27(30)22-40(20-4-3-7-31(41)42)21-23-8-10-26(11-9-23)32(43)44/h1-2,5-6,8-19H,3-4,7,20-22H2,(H,41,42)(H,43,44)
InChIKeyLJZMJVAHCPACLB-UHFFFAOYSA-N
MW627.61 g/mol
LogP8.46
Rot. Bonds14

About 4-[[4-carboxybutyl-[[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid

4-[[4-carboxybutyl-[[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid (PubChem CID 10304649) has the molecular formula C34H30F5NO5 and a molecular weight of 627.61 g/mol. Its IUPAC name is 4-[[4-carboxybutyl-[[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[4-carboxybutyl-[[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
PubChem CID10304649
Molecular FormulaC34H30F5NO5
Molecular Weight627.61 g/mol
Exact Mass627.20
IUPAC Name4-[[4-carboxybutyl-[[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
SMILESO=C(O)CCCCN(Cc1ccc(C(=O)O)cc1)Cc1ccccc1OC(F)(F)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1
InChIInChI=1S/C34H30F5NO5/c35-33(36,37)28-16-12-24(13-17-28)25-14-18-29(19-15-25)34(38,39)45-30-6-2-1-5-27(30)22-40(20-4-3-7-31(41)42)21-23-8-10-26(11-9-23)32(43)44/h1-2,5-6,8-19H,3-4,7,20-22H2,(H,41,42)(H,43,44)
InChIKeyLJZMJVAHCPACLB-UHFFFAOYSA-N
XLogP8.46
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.61
LogP ≤ 58.46
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-[2-[difluoro-(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid;hydrochloride
CID 69244469
4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546279
4-[[4-carboxybutyl-[[2-[[4-[(E)-2-phenylethenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
CID 23546310
4-[[4-carboxybutyl-[[2-[[4-(2-phenylethenyl)phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid
CID 74061629
4-[[5-carboxypentyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546313
5-[methyl-[[4-(trifluoromethyl)phenyl]methyl]amino]pentanoic acid
CID 118457380
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

Frequently Asked Questions

What is the IUPAC name of 4-[[4-carboxybutyl-[[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[4-carboxybutyl-[[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid (CID 10304649) is 4-[[4-carboxybutyl-[[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[4-carboxybutyl-[[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[4-carboxybutyl-[[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid is O=C(O)CCCCN(Cc1ccc(C(=O)O)cc1)Cc1ccccc1OC(F)(F)c1ccc(-c2ccc(C(F)(F)F)cc2)cc1.
What is the InChIKey of 4-[[4-carboxybutyl-[[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid?
The InChIKey is LJZMJVAHCPACLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F5NO5/c35-33(36,37)28-16-12-24(13-17-28)25-14-18-29(19-15-25)34(38,39)45-30-6-2-1-5-27(30)22-40(20-4-3-7-31(41)42)21-23-8-10-26(11-9-23)32(43)44/h1-2,5-6,8-19H,3-4,7,20-22H2,(H,41,42)(H,43,44).
What are the key properties of 4-[[4-carboxybutyl-[[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid?
4-[[4-carboxybutyl-[[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid has a molecular weight of 627.61 g/mol, XLogP of 8.46, 14 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-carboxybutyl-[[2-[difluoro-[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]methyl]amino]methyl]benzoic acid is sourced from PubChem (CID 10304649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).