[4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate

C35H45NO5 — CID 67847016

IUPAC[4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate
SMILESCCC(=C(c1ccc(OCOC(=O)C(C)(C)C)cc1)c1ccc(OCC(O)CN(CC)CC)cc1)c1ccccc1
InChIInChI=1S/C35H45NO5/c1-7-32(26-13-11-10-12-14-26)33(28-17-21-31(22-18-28)40-25-41-34(38)35(4,5)6)27-15-19-30(20-16-27)39-24-29(37)23-36(8-2)9-3/h10-22,29,37H,7-9,23-25H2,1-6H3
InChIKeyIDXVETWDKFZSHD-UHFFFAOYSA-N
MW559.75 g/mol
LogP7.06
Rot. Bonds14

About [4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate

[4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate (PubChem CID 67847016) has the molecular formula C35H45NO5 and a molecular weight of 559.75 g/mol. Its IUPAC name is [4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate
PubChem CID67847016
Molecular FormulaC35H45NO5
Molecular Weight559.75 g/mol
Exact Mass559.33
IUPAC Name[4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate
SMILESCCC(=C(c1ccc(OCOC(=O)C(C)(C)C)cc1)c1ccc(OCC(O)CN(CC)CC)cc1)c1ccccc1
InChIInChI=1S/C35H45NO5/c1-7-32(26-13-11-10-12-14-26)33(28-17-21-31(22-18-28)40-25-41-34(38)35(4,5)6)27-15-19-30(20-16-27)39-24-29(37)23-36(8-2)9-3/h10-22,29,37H,7-9,23-25H2,1-6H3
InChIKeyIDXVETWDKFZSHD-UHFFFAOYSA-N
XLogP7.06
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.75
LogP ≤ 57.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

4-[1-[4-[3-[ethyl(methyl)amino]-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 67846760
4-[(Z)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenol
CID 67847155
[4-[1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenyl] cyclopropanecarboxylate
CID 67846798
1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(methylamino)propan-2-ol
CID 67847195
1-[4-(1,2-diphenylbut-1-enyl)phenoxy]-3-(propylamino)propan-2-ol
CID 67846665
[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(cyclohexylmethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate
CID 67846627
[4-[1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 123914340
[4-[(E)-1-[4-(2,2-dimethoxyethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate;[4-[(E)-1-[4-(2-oxoethoxy)phenyl]-2-phenylbut-1-enyl]phenyl] 2,2-dimethylpropanoate
CID 157454824
1-(4-tert-butylphenoxy)-3-(diethylamino)propan-2-ol
CID 2843556
1-(methoxymethoxy)-4-[1-[4-(methoxymethoxy)phenyl]-2-phenylbut-1-enyl]benzene
CID 138319933
[4-[(E)-1-[4-[2-hydroxy-3-(propylamino)propoxy]phenyl]-2-phenylbut-1-enyl]phenyl] acetate
CID 67846828
1-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]-3-pyrrolidin-1-ylpropan-2-ol
CID 67847123

Frequently Asked Questions

What is the IUPAC name of [4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate?
The IUPAC name of [4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate (CID 67847016) is [4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate.
What is the SMILES notation for [4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate?
The canonical SMILES for [4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate is CCC(=C(c1ccc(OCOC(=O)C(C)(C)C)cc1)c1ccc(OCC(O)CN(CC)CC)cc1)c1ccccc1.
What is the InChIKey of [4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate?
The InChIKey is IDXVETWDKFZSHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45NO5/c1-7-32(26-13-11-10-12-14-26)33(28-17-21-31(22-18-28)40-25-41-34(38)35(4,5)6)27-15-19-30(20-16-27)39-24-29(37)23-36(8-2)9-3/h10-22,29,37H,7-9,23-25H2,1-6H3.
What are the key properties of [4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate?
[4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate has a molecular weight of 559.75 g/mol, XLogP of 7.06, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[4-[3-(diethylamino)-2-hydroxypropoxy]phenyl]-2-phenylbut-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 67847016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).