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

C33H35NO4 — CID 52942061

IUPAC4-[3-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethyl]phenyl]benzoic acid
SMILESCN(C)CCCC(O)(c1ccccc1)c1cccc(OCCc2cccc(-c3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/C33H35NO4/c1-34(2)21-8-20-33(37,29-11-4-3-5-12-29)30-13-7-14-31(24-30)38-22-19-25-9-6-10-28(23-25)26-15-17-27(18-16-26)32(35)36/h3-7,9-18,23-24,37H,8,19-22H2,1-2H3,(H,35,36)
InChIKeyWFNGHARBPPOEQT-UHFFFAOYSA-N
MW509.65 g/mol
LogP6.25
Rot. Bonds12

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

4-[3-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethyl]phenyl]benzoic acid (PubChem CID 52942061) has the molecular formula C33H35NO4 and a molecular weight of 509.65 g/mol. Its IUPAC name is 4-[3-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethyl]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethyl]phenyl]benzoic acid
PubChem CID52942061
Molecular FormulaC33H35NO4
Molecular Weight509.65 g/mol
Exact Mass509.26
IUPAC Name4-[3-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethyl]phenyl]benzoic acid
SMILESCN(C)CCCC(O)(c1ccccc1)c1cccc(OCCc2cccc(-c3ccc(C(=O)O)cc3)c2)c1
InChIInChI=1S/C33H35NO4/c1-34(2)21-8-20-33(37,29-11-4-3-5-12-29)30-13-7-14-31(24-30)38-22-19-25-9-6-10-28(23-25)26-15-17-27(18-16-26)32(35)36/h3-7,9-18,23-24,37H,8,19-22H2,1-2H3,(H,35,36)
InChIKeyWFNGHARBPPOEQT-UHFFFAOYSA-N
XLogP6.25
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.65
LogP ≤ 56.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethyl]phenyl]benzoic acid?
The IUPAC name of 4-[3-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethyl]phenyl]benzoic acid (CID 52942061) is 4-[3-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethyl]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethyl]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethyl]phenyl]benzoic acid is CN(C)CCCC(O)(c1ccccc1)c1cccc(OCCc2cccc(-c3ccc(C(=O)O)cc3)c2)c1.
What is the InChIKey of 4-[3-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethyl]phenyl]benzoic acid?
The InChIKey is WFNGHARBPPOEQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35NO4/c1-34(2)21-8-20-33(37,29-11-4-3-5-12-29)30-13-7-14-31(24-30)38-22-19-25-9-6-10-28(23-25)26-15-17-27(18-16-26)32(35)36/h3-7,9-18,23-24,37H,8,19-22H2,1-2H3,(H,35,36).
What are the key properties of 4-[3-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethyl]phenyl]benzoic acid?
4-[3-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethyl]phenyl]benzoic acid has a molecular weight of 509.65 g/mol, XLogP of 6.25, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[2-[3-[4-(dimethylamino)-1-hydroxy-1-phenylbutyl]phenoxy]ethyl]phenyl]benzoic acid is sourced from PubChem (CID 52942061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).