4-[4-[[4-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid

C32H33NO4 — CID 52949336

IUPAC4-[4-[[4-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid
SMILESCN(C)CCCC(O)(c1ccccc1)c1ccc(OCc2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C32H33NO4/c1-33(2)22-6-21-32(36,28-7-4-3-5-8-28)29-17-19-30(20-18-29)37-23-24-9-11-25(12-10-24)26-13-15-27(16-14-26)31(34)35/h3-5,7-20,36H,6,21-23H2,1-2H3,(H,34,35)
InChIKeyDFHCZTWDKWGWLI-UHFFFAOYSA-N
MW495.62 g/mol
LogP6.21
Rot. Bonds11

About 4-[4-[[4-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid

4-[4-[[4-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid (PubChem CID 52949336) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 4-[4-[[4-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[4-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid
PubChem CID52949336
Molecular FormulaC32H33NO4
Molecular Weight495.62 g/mol
Exact Mass495.24
IUPAC Name4-[4-[[4-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid
SMILESCN(C)CCCC(O)(c1ccccc1)c1ccc(OCc2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1
InChIInChI=1S/C32H33NO4/c1-33(2)22-6-21-32(36,28-7-4-3-5-8-28)29-17-19-30(20-18-29)37-23-24-9-11-25(12-10-24)26-13-15-27(16-14-26)31(34)35/h3-5,7-20,36H,6,21-23H2,1-2H3,(H,34,35)
InChIKeyDFHCZTWDKWGWLI-UHFFFAOYSA-N
XLogP6.21
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[4-[[4-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

4-[4-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethoxy]phenyl]benzoic acid
CID 52949401
ethane;4-(phenoxymethyl)benzoic acid;propane
CID 144638943
4-phenylmethoxybenzoic acid
CID 68896574
4-[(4-ethylphenoxy)methyl]benzoic acid
CID 585022
4-[[4-(trifluoromethyl)phenyl]methoxy]benzoic acid
CID 43214876
3-(dibenzylamino)-1,1-bis(4-phenylmethoxyphenyl)propan-1-ol
CID 70144042
4-(4-phenylmethoxybenzoyl)benzoic acid
CID 11616925
4-[(4-octoxyphenyl)methoxy]benzoic acid
CID 57070929
4-[(4-phenylphenoxy)methyl]benzohydrazide
CID 2368822
4-[[4-[4-[2-(2-methoxyethoxy)ethoxy]phenyl]phenyl]methoxy]benzoic acid
CID 102343472
N-[2-(4-tert-butylphenyl)ethyl]-4-(4-phenylmethoxyphenyl)benzamide
CID 139904878
4-[[4-(2-oxopropyl)phenoxy]methyl]benzoic acid
CID 115493805

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[4-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[4-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid (CID 52949336) is 4-[4-[[4-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[4-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[4-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid is CN(C)CCCC(O)(c1ccccc1)c1ccc(OCc2ccc(-c3ccc(C(=O)O)cc3)cc2)cc1.
What is the InChIKey of 4-[4-[[4-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid?
The InChIKey is DFHCZTWDKWGWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4/c1-33(2)22-6-21-32(36,28-7-4-3-5-8-28)29-17-19-30(20-18-29)37-23-24-9-11-25(12-10-24)26-13-15-27(16-14-26)31(34)35/h3-5,7-20,36H,6,21-23H2,1-2H3,(H,34,35).
What are the key properties of 4-[4-[[4-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid?
4-[4-[[4-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid has a molecular weight of 495.62 g/mol, XLogP of 6.21, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[4-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid is sourced from PubChem (CID 52949336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).