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

C32H33NO4 — CID 52940882

IUPAC4-[4-[[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid
SMILESCN(C)CCCC(O)(c1ccccc1)c1cccc(OCc2ccc(-c3ccc(C(=O)O)cc3)cc2)c1
InChIInChI=1S/C32H33NO4/c1-33(2)21-7-20-32(36,28-8-4-3-5-9-28)29-10-6-11-30(22-29)37-23-24-12-14-25(15-13-24)26-16-18-27(19-17-26)31(34)35/h3-6,8-19,22,36H,7,20-21,23H2,1-2H3,(H,34,35)
InChIKeyNHAWCIYWXIMWEF-UHFFFAOYSA-N
MW495.62 g/mol
LogP6.21
Rot. Bonds11

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

4-[4-[[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid (PubChem CID 52940882) has the molecular formula C32H33NO4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 4-[4-[[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid
PubChem CID52940882
Molecular FormulaC32H33NO4
Molecular Weight495.62 g/mol
Exact Mass495.24
IUPAC Name4-[4-[[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid
SMILESCN(C)CCCC(O)(c1ccccc1)c1cccc(OCc2ccc(-c3ccc(C(=O)O)cc3)cc2)c1
InChIInChI=1S/C32H33NO4/c1-33(2)21-7-20-32(36,28-8-4-3-5-9-28)29-10-6-11-30(22-29)37-23-24-12-14-25(15-13-24)26-16-18-27(19-17-26)31(34)35/h3-6,8-19,22,36H,7,20-21,23H2,1-2H3,(H,34,35)
InChIKeyNHAWCIYWXIMWEF-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

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid (CID 52940882) is 4-[4-[[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid is CN(C)CCCC(O)(c1ccccc1)c1cccc(OCc2ccc(-c3ccc(C(=O)O)cc3)cc2)c1.
What is the InChIKey of 4-[4-[[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid?
The InChIKey is NHAWCIYWXIMWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33NO4/c1-33(2)21-7-20-32(36,28-8-4-3-5-9-28)29-10-6-11-30(22-29)37-23-24-12-14-25(15-13-24)26-16-18-27(19-17-26)31(34)35/h3-6,8-19,22,36H,7,20-21,23H2,1-2H3,(H,34,35).
What are the key properties of 4-[4-[[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid?
4-[4-[[3-[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-[[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]methyl]phenyl]benzoic acid is sourced from PubChem (CID 52940882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).