2-phenylpropan-2-yl 2-[(E)-4-(dibenzylamino)-5-phenyl-5-phenylmethoxypent-2-enoxy]acetate

C43H45NO4 — CID 5368671

IUPAC2-phenylpropan-2-yl 2-[(E)-4-(dibenzylamino)-5-phenyl-5-phenylmethoxypent-2-enoxy]acetate
SMILESCC(C)(OC(=O)COC/C=C/C(C(OCc1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C43H45NO4/c1-43(2,39-27-16-7-17-28-39)48-41(45)34-46-30-18-29-40(42(38-25-14-6-15-26-38)47-33-37-23-12-5-13-24-37)44(31-35-19-8-3-9-20-35)32-36-21-10-4-11-22-36/h3-29,40,42H,30-34H2,1-2H3/b29-18+
InChIKeyDPUOSAXHGDLCPU-RDRPBHBLSA-N
MW639.84 g/mol
LogP9.07
Rot. Bonds17

About 2-phenylpropan-2-yl 2-[(E)-4-(dibenzylamino)-5-phenyl-5-phenylmethoxypent-2-enoxy]acetate

2-phenylpropan-2-yl 2-[(E)-4-(dibenzylamino)-5-phenyl-5-phenylmethoxypent-2-enoxy]acetate (PubChem CID 5368671) has the molecular formula C43H45NO4 and a molecular weight of 639.84 g/mol. Its IUPAC name is 2-phenylpropan-2-yl 2-[(E)-4-(dibenzylamino)-5-phenyl-5-phenylmethoxypent-2-enoxy]acetate.

Molecular Properties

Compound Name2-phenylpropan-2-yl 2-[(E)-4-(dibenzylamino)-5-phenyl-5-phenylmethoxypent-2-enoxy]acetate
PubChem CID5368671
Molecular FormulaC43H45NO4
Molecular Weight639.84 g/mol
Exact Mass639.33
IUPAC Name2-phenylpropan-2-yl 2-[(E)-4-(dibenzylamino)-5-phenyl-5-phenylmethoxypent-2-enoxy]acetate
SMILESCC(C)(OC(=O)COC/C=C/C(C(OCc1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1
InChIInChI=1S/C43H45NO4/c1-43(2,39-27-16-7-17-28-39)48-41(45)34-46-30-18-29-40(42(38-25-14-6-15-26-38)47-33-37-23-12-5-13-24-37)44(31-35-19-8-3-9-20-35)32-36-21-10-4-11-22-36/h3-29,40,42H,30-34H2,1-2H3/b29-18+
InChIKeyDPUOSAXHGDLCPU-RDRPBHBLSA-N
XLogP9.07
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.84
LogP ≤ 59.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 2-phenylpropan-2-yl 2-[(E)-4-(dibenzylamino)-5-phenyl-5-phenylmethoxypent-2-enoxy]acetate with MolForge

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Launch Full Analysis

Related Compounds

Acetic acid, 2,2-diphenyl-2-ethoxy-, 2-(benzylmethylamino)ethyl ester
CID 33999
[(1S,2R)-2-[benzyl(diphenylphosphoryl)amino]-1,2-diphenylethyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 139038738
(2R)-N-benzhydryl-N-benzyl-3-fluoro-2-methyl-2-phenylmethoxypropan-1-amine
CID 155930480
(2R,5R)-5-[(1S,2S)-1-benzyloxy-2-dibenzylamino-3-(3,5-difluorophenyl)-propyl]-2-cyclohexyloxymethyl-morpholine-4-carboxylic acid tert-butyl ester
CID 68561694
tert-butyl (2S)-5-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 68562006
tert-butyl (2R,5R)-5-[(1S)-2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]-2-(phenylmethoxymethyl)morpholine-4-carboxylate
CID 68562010
(1S,2S)-5-(R)-[1-benzyloxy-2-dibenzylamino-3-(3,5-difluorophenyl)-propyl]-2-(R)-benzyloxymethylmorpholine-4-carboxylic acid tert-butyl ester
CID 68562017
Tert-butyl 2-(cyclohexyloxymethyl)-5-[2-(dibenzylamino)-3-(3,5-difluorophenyl)-1-phenylmethoxypropyl]morpholine-4-carboxylate
CID 77514543
Tert-butyl 3-[[3,5-bis(trifluoromethyl)phenyl]-phenylmethoxy]-2-[[1-phenyl-8-(1-phenylethyl)-8-azabicyclo[3.2.1]octan-6-yl]oxy]propanoate
CID 140448283
(1R,2R)-1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]-1-phenyl-3-trityloxypropan-2-ol
CID 11103163
methyl (2S,4S)-2-[(4S,5R)-2-oxo-4,5-diphenyl-1,3-oxazolidin-3-yl]-4-phenyl-3,4-dihydro-2H-pyran-6-carboxylate
CID 11166967
trityl (2S)-2-(tritylamino)-3-trityloxypropanoate
CID 13943573

Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl 2-[(E)-4-(dibenzylamino)-5-phenyl-5-phenylmethoxypent-2-enoxy]acetate?
The IUPAC name of 2-phenylpropan-2-yl 2-[(E)-4-(dibenzylamino)-5-phenyl-5-phenylmethoxypent-2-enoxy]acetate (CID 5368671) is 2-phenylpropan-2-yl 2-[(E)-4-(dibenzylamino)-5-phenyl-5-phenylmethoxypent-2-enoxy]acetate.
What is the SMILES notation for 2-phenylpropan-2-yl 2-[(E)-4-(dibenzylamino)-5-phenyl-5-phenylmethoxypent-2-enoxy]acetate?
The canonical SMILES for 2-phenylpropan-2-yl 2-[(E)-4-(dibenzylamino)-5-phenyl-5-phenylmethoxypent-2-enoxy]acetate is CC(C)(OC(=O)COC/C=C/C(C(OCc1ccccc1)c1ccccc1)N(Cc1ccccc1)Cc1ccccc1)c1ccccc1.
What is the InChIKey of 2-phenylpropan-2-yl 2-[(E)-4-(dibenzylamino)-5-phenyl-5-phenylmethoxypent-2-enoxy]acetate?
The InChIKey is DPUOSAXHGDLCPU-RDRPBHBLSA-N. The full InChI is InChI=1S/C43H45NO4/c1-43(2,39-27-16-7-17-28-39)48-41(45)34-46-30-18-29-40(42(38-25-14-6-15-26-38)47-33-37-23-12-5-13-24-37)44(31-35-19-8-3-9-20-35)32-36-21-10-4-11-22-36/h3-29,40,42H,30-34H2,1-2H3/b29-18+.
What are the key properties of 2-phenylpropan-2-yl 2-[(E)-4-(dibenzylamino)-5-phenyl-5-phenylmethoxypent-2-enoxy]acetate?
2-phenylpropan-2-yl 2-[(E)-4-(dibenzylamino)-5-phenyl-5-phenylmethoxypent-2-enoxy]acetate has a molecular weight of 639.84 g/mol, XLogP of 9.07, 17 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl 2-[(E)-4-(dibenzylamino)-5-phenyl-5-phenylmethoxypent-2-enoxy]acetate is sourced from PubChem (CID 5368671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).