[4-[4-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxy-3,4-diphenylbutyl] acetate

C28H33NO4 — CID 13298061

IUPAC[4-[4-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxy-3,4-diphenylbutyl] acetate
SMILESCC(=O)OCCC(c1ccccc1)C(O)(c1ccccc1)c1ccc(OCCN(C)C)cc1
InChIInChI=1S/C28H33NO4/c1-22(30)32-20-18-27(23-10-6-4-7-11-23)28(31,24-12-8-5-9-13-24)25-14-16-26(17-15-25)33-21-19-29(2)3/h4-17,27,31H,18-21H2,1-3H3
InChIKeyTWVVUHGYKKOEMB-UHFFFAOYSA-N
MW447.58 g/mol
LogP4.60
Rot. Bonds11

About [4-[4-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxy-3,4-diphenylbutyl] acetate

[4-[4-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxy-3,4-diphenylbutyl] acetate (PubChem CID 13298061) has the molecular formula C28H33NO4 and a molecular weight of 447.58 g/mol. Its IUPAC name is [4-[4-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxy-3,4-diphenylbutyl] acetate.

Molecular Properties

Compound Name[4-[4-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxy-3,4-diphenylbutyl] acetate
PubChem CID13298061
Molecular FormulaC28H33NO4
Molecular Weight447.58 g/mol
Exact Mass447.24
IUPAC Name[4-[4-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxy-3,4-diphenylbutyl] acetate
SMILESCC(=O)OCCC(c1ccccc1)C(O)(c1ccccc1)c1ccc(OCCN(C)C)cc1
InChIInChI=1S/C28H33NO4/c1-22(30)32-20-18-27(23-10-6-4-7-11-23)28(31,24-12-8-5-9-13-24)25-14-16-26(17-15-25)33-21-19-29(2)3/h4-17,27,31H,18-21H2,1-3H3
InChIKeyTWVVUHGYKKOEMB-UHFFFAOYSA-N
XLogP4.60
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[2-(dimethylamino)ethoxy]phenyl]-1,2-bis(4-methoxyphenyl)butan-1-ol
CID 3027738
1-[4-(2-hydroxyethoxy)phenyl]-1,2-diphenylbutan-1-ol
CID 20558061
N,N-dimethyl-2-[4-(1-phenylprop-2-enyl)phenoxy]ethanamine
CID 143961107
N,N-dimethyl-4-[4-(2-phenylpropan-2-yl)phenoxy]butan-1-amine;oxalic acid
CID 2934373
3-amino-N-[4-[2-(dimethylamino)ethoxy]phenyl]-2-phenylpropanamide
CID 119844203
1,2-diphenyl-1-[4-[2-(2-phenylmethoxyethoxy)ethoxy]phenyl]butane-1,4-diol
CID 11226026
[4-[2-(dimethylamino)ethoxy]phenyl]-phenylmethanone;molybdenum
CID 159586330
2-(4-tert-butylphenoxy)-N,N-dimethylethanamine
CID 5261951
1-[4-[2-(dimethylamino)ethoxy]phenyl]-3,3-diphenylbutane-1,4-diol
CID 69304223
[(3R)-3-(4-methoxyphenyl)-3-phenylpropyl] acetate
CID 101478548
[(3R)-3-phenylbutyl] acetate
CID 12598598
2-[4-(1,2-diiodo-1,2-diphenylbutyl)phenoxy]-N,N-dimethylethanamine
CID 69003301

Frequently Asked Questions

What is the IUPAC name of [4-[4-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxy-3,4-diphenylbutyl] acetate?
The IUPAC name of [4-[4-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxy-3,4-diphenylbutyl] acetate (CID 13298061) is [4-[4-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxy-3,4-diphenylbutyl] acetate.
What is the SMILES notation for [4-[4-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxy-3,4-diphenylbutyl] acetate?
The canonical SMILES for [4-[4-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxy-3,4-diphenylbutyl] acetate is CC(=O)OCCC(c1ccccc1)C(O)(c1ccccc1)c1ccc(OCCN(C)C)cc1.
What is the InChIKey of [4-[4-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxy-3,4-diphenylbutyl] acetate?
The InChIKey is TWVVUHGYKKOEMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO4/c1-22(30)32-20-18-27(23-10-6-4-7-11-23)28(31,24-12-8-5-9-13-24)25-14-16-26(17-15-25)33-21-19-29(2)3/h4-17,27,31H,18-21H2,1-3H3.
What are the key properties of [4-[4-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxy-3,4-diphenylbutyl] acetate?
[4-[4-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxy-3,4-diphenylbutyl] acetate has a molecular weight of 447.58 g/mol, XLogP of 4.60, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[2-(dimethylamino)ethoxy]phenyl]-4-hydroxy-3,4-diphenylbutyl] acetate is sourced from PubChem (CID 13298061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).