[4-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2-phenylbutan-2-yl] propanoate

C22H28FNO2 — CID 77439760

IUPAC[4-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2-phenylbutan-2-yl] propanoate
SMILESCCC(=O)OC(Cc1ccc(F)cc1)(c1ccccc1)C(C)CN(C)C
InChIInChI=1S/C22H28FNO2/c1-5-21(25)26-22(17(2)16-24(3)4,19-9-7-6-8-10-19)15-18-11-13-20(23)14-12-18/h6-14,17H,5,15-16H2,1-4H3
InChIKeyFPEDXMKTXIFXFI-UHFFFAOYSA-N
MW357.47 g/mol
LogP4.41
Rot. Bonds8

About [4-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2-phenylbutan-2-yl] propanoate

[4-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2-phenylbutan-2-yl] propanoate (PubChem CID 77439760) has the molecular formula C22H28FNO2 and a molecular weight of 357.47 g/mol. Its IUPAC name is [4-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2-phenylbutan-2-yl] propanoate.

Molecular Properties

Compound Name[4-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2-phenylbutan-2-yl] propanoate
PubChem CID77439760
Molecular FormulaC22H28FNO2
Molecular Weight357.47 g/mol
Exact Mass357.21
IUPAC Name[4-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2-phenylbutan-2-yl] propanoate
SMILESCCC(=O)OC(Cc1ccc(F)cc1)(c1ccccc1)C(C)CN(C)C
InChIInChI=1S/C22H28FNO2/c1-5-21(25)26-22(17(2)16-24(3)4,19-9-7-6-8-10-19)15-18-11-13-20(23)14-12-18/h6-14,17H,5,15-16H2,1-4H3
InChIKeyFPEDXMKTXIFXFI-UHFFFAOYSA-N
XLogP4.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;hydrochloride
CID 15329
[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate;formaldehyde
CID 175270994
2,6-ditert-butylnaphthalene-1,5-disulfonic acid;[(2R,3S)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
CID 121494079
2-[2-(2,6-dichloroanilino)phenyl]acetic acid;[4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-yl] propanoate
CID 11592628
[3-methyl-4-(methylamino)-2-(2,3,4,5,6-pentadeuteriophenyl)-1-phenylbutan-2-yl] propanoate
CID 56845867
(2S,3R)-4-(dimethylamino)-3-methyl-1,2-diphenylbutan-2-ol
CID 688064
dimethyl-[(2S)-2-methyl-3-(4-phenylphenyl)-3-propanoyloxy-4-(2,3,5,6-tetrafluorophenyl)butyl]azanium
CID 164732589
[(3S)-4-(dimethylamino)-3-methyl-4-oxo-1,2-diphenylbutan-2-yl] carbamate
CID 67430934
1-(4-fluorophenyl)-2-phenylpropan-2-ol
CID 53329553
(2S,3R)-3-deuteriooxy-N,N,2-trimethyl-3,4-diphenylbutan-1-amine
CID 87815163
2-[(4-fluorophenyl)methyl]-2,3-dimethylbutanoic acid
CID 83149275
2-(4-fluorophenyl)-N-(2-phenylpropan-2-yl)acetamide
CID 13118330

Frequently Asked Questions

What is the IUPAC name of [4-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2-phenylbutan-2-yl] propanoate?
The IUPAC name of [4-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2-phenylbutan-2-yl] propanoate (CID 77439760) is [4-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2-phenylbutan-2-yl] propanoate.
What is the SMILES notation for [4-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2-phenylbutan-2-yl] propanoate?
The canonical SMILES for [4-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2-phenylbutan-2-yl] propanoate is CCC(=O)OC(Cc1ccc(F)cc1)(c1ccccc1)C(C)CN(C)C.
What is the InChIKey of [4-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2-phenylbutan-2-yl] propanoate?
The InChIKey is FPEDXMKTXIFXFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FNO2/c1-5-21(25)26-22(17(2)16-24(3)4,19-9-7-6-8-10-19)15-18-11-13-20(23)14-12-18/h6-14,17H,5,15-16H2,1-4H3.
What are the key properties of [4-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2-phenylbutan-2-yl] propanoate?
[4-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2-phenylbutan-2-yl] propanoate has a molecular weight of 357.47 g/mol, XLogP of 4.41, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(dimethylamino)-1-(4-fluorophenyl)-3-methyl-2-phenylbutan-2-yl] propanoate is sourced from PubChem (CID 77439760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).