4-[4-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethoxy]phenyl]benzoic acid

C33H35NO5 — CID 52949401

IUPAC4-[4-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethoxy]phenyl]benzoic acid
SMILESCN(C)CCCC(O)(c1ccccc1)c1cccc(OCCOc2ccc(-c3ccc(C(=O)O)cc3)cc2)c1
InChIInChI=1S/C33H35NO5/c1-34(2)21-7-20-33(37,28-8-4-3-5-9-28)29-10-6-11-31(24-29)39-23-22-38-30-18-16-26(17-19-30)25-12-14-27(15-13-25)32(35)36/h3-6,8-19,24,37H,7,20-23H2,1-2H3,(H,35,36)
InChIKeyITGAKBXCTVHMME-UHFFFAOYSA-N
MW525.65 g/mol
LogP6.09
Rot. Bonds13

About 4-[4-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethoxy]phenyl]benzoic acid

4-[4-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethoxy]phenyl]benzoic acid (PubChem CID 52949401) has the molecular formula C33H35NO5 and a molecular weight of 525.65 g/mol. Its IUPAC name is 4-[4-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethoxy]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethoxy]phenyl]benzoic acid
PubChem CID52949401
Molecular FormulaC33H35NO5
Molecular Weight525.65 g/mol
Exact Mass525.25
IUPAC Name4-[4-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethoxy]phenyl]benzoic acid
SMILESCN(C)CCCC(O)(c1ccccc1)c1cccc(OCCOc2ccc(-c3ccc(C(=O)O)cc3)cc2)c1
InChIInChI=1S/C33H35NO5/c1-34(2)21-7-20-33(37,28-8-4-3-5-9-28)29-10-6-11-31(24-29)39-23-22-38-30-18-16-26(17-19-30)25-12-14-27(15-13-25)32(35)36/h3-6,8-19,24,37H,7,20-23H2,1-2H3,(H,35,36)
InChIKeyITGAKBXCTVHMME-UHFFFAOYSA-N
XLogP6.09
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.65
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[[4-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid
CID 52949336
4-[2-[3-(dimethylamino)phenoxy]ethoxy]benzoic acid
CID 20985248
1-(3-chlorophenyl)-4-(dimethylamino)-1-phenylbutan-1-ol
CID 24834786
3-(3-tert-butylphenoxy)-N,N-dimethylpropan-1-amine
CID 2994010
N,N-dimethyl-3-(3-phenylphenoxy)propan-1-amine
CID 21281267
N,N-dimethyl-8-(4-phenylphenoxy)octan-1-amine
CID 21281384
[4-[9-(dimethylamino)nonoxy]phenyl]-phenylmethanone
CID 19760990
N,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid
CID 2934373
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
4-[3-[benzyl(methyl)amino]propoxy]benzoic acid
CID 20991269
3-(3-butoxyphenoxy)-N,N-dimethylpropan-1-amine
CID 2993413
benzoic acid;bis(4-(2-methoxyethoxy)benzoic acid)
CID 91308161

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethoxy]phenyl]benzoic acid?
The IUPAC name of 4-[4-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethoxy]phenyl]benzoic acid (CID 52949401) is 4-[4-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethoxy]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethoxy]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethoxy]phenyl]benzoic acid is CN(C)CCCC(O)(c1ccccc1)c1cccc(OCCOc2ccc(-c3ccc(C(=O)O)cc3)cc2)c1.
What is the InChIKey of 4-[4-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethoxy]phenyl]benzoic acid?
The InChIKey is ITGAKBXCTVHMME-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO5/c1-34(2)21-7-20-33(37,28-8-4-3-5-9-28)29-10-6-11-31(24-29)39-23-22-38-30-18-16-26(17-19-30)25-12-14-27(15-13-25)32(35)36/h3-6,8-19,24,37H,7,20-23H2,1-2H3,(H,35,36).
What are the key properties of 4-[4-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethoxy]phenyl]benzoic acid?
4-[4-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethoxy]phenyl]benzoic acid has a molecular weight of 525.65 g/mol, XLogP of 6.09, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethoxy]phenyl]benzoic acid is sourced from PubChem (CID 52949401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).