4-O-tert-butyl 1-O-[(2S,3R,4S)-3-[(4-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]hex-5-en-2-yl] (2R)-2-methylbutanedioate

C30H36F4O4 — CID 159437367

IUPAC4-O-tert-butyl 1-O-[(2S,3R,4S)-3-[(4-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]hex-5-en-2-yl] (2R)-2-methylbutanedioate
SMILESC=C[C@H](Cc1ccc(C(F)(F)F)cc1)[C@@H](Cc1ccc(F)cc1)[C@H](C)OC(=O)[C@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C30H36F4O4/c1-7-23(17-21-8-12-24(13-9-21)30(32,33)34)26(18-22-10-14-25(31)15-11-22)20(3)37-28(36)19(2)16-27(35)38-29(4,5)6/h7-15,19-20,23,26H,1,16-18H2,2-6H3/t19-,20+,23-,26+/m1/s1
InChIKeyVSXCLDFFWOMSCH-XKCHLWDXSA-N
MW536.61 g/mol
LogP7.35
Rot. Bonds11

About 4-O-tert-butyl 1-O-[(2S,3R,4S)-3-[(4-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]hex-5-en-2-yl] (2R)-2-methylbutanedioate

4-O-tert-butyl 1-O-[(2S,3R,4S)-3-[(4-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]hex-5-en-2-yl] (2R)-2-methylbutanedioate (PubChem CID 159437367) has the molecular formula C30H36F4O4 and a molecular weight of 536.61 g/mol. Its IUPAC name is 4-O-tert-butyl 1-O-[(2S,3R,4S)-3-[(4-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]hex-5-en-2-yl] (2R)-2-methylbutanedioate.

Molecular Properties

Compound Name4-O-tert-butyl 1-O-[(2S,3R,4S)-3-[(4-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]hex-5-en-2-yl] (2R)-2-methylbutanedioate
PubChem CID159437367
Molecular FormulaC30H36F4O4
Molecular Weight536.61 g/mol
Exact Mass536.25
IUPAC Name4-O-tert-butyl 1-O-[(2S,3R,4S)-3-[(4-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]hex-5-en-2-yl] (2R)-2-methylbutanedioate
SMILESC=C[C@H](Cc1ccc(C(F)(F)F)cc1)[C@@H](Cc1ccc(F)cc1)[C@H](C)OC(=O)[C@H](C)CC(=O)OC(C)(C)C
InChIInChI=1S/C30H36F4O4/c1-7-23(17-21-8-12-24(13-9-21)30(32,33)34)26(18-22-10-14-25(31)15-11-22)20(3)37-28(36)19(2)16-27(35)38-29(4,5)6/h7-15,19-20,23,26H,1,16-18H2,2-6H3/t19-,20+,23-,26+/m1/s1
InChIKeyVSXCLDFFWOMSCH-XKCHLWDXSA-N
XLogP7.35
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.61
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-O-tert-butyl 1-O-[(2S,3R)-3-(2,4-difluorophenoxy)hex-5-en-2-yl] (2R)-2-methylbutanedioate
CID 159579157
tert-butyl (2R)-3-(4-fluorophenyl)-2-methylpropanoate
CID 174495539
4-O-tert-butyl 1-O-[(2S,3R)-3-(3-fluorophenoxy)butan-2-yl] (2R)-2-methylbutanedioate
CID 160896466
1-O-[(2S)-1,1-bis(3,4,5-trifluorophenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate
CID 160875885
propan-2-yl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-(trifluoromethyl)phenyl]propanoate
CID 57410557
4-O-tert-butyl 1-O-[(2S,3R)-3-phenylmethoxyhex-5-en-2-yl] (2R)-2-methylbutanedioate
CID 157380903
tert-butyl 2-(aminomethyl)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 44890957
1-O-[(2S)-1,1-bis(2-methoxyphenyl)propan-2-yl] 4-O-tert-butyl (2R)-2-methylbutanedioate
CID 161234152
1-(4-fluorophenyl)propan-2-yl 2-[(2-methylpropan-2-yl)oxycarbonylamino]acetate;(3E)-hexa-1,3,5-trien-3-ol
CID 145115667
tert-butyl N-[1-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 143988423
tert-butyl N-[1-amino-1-oxo-3-[4-(trifluoromethyl)phenyl]propan-2-yl]carbamate
CID 155783295
4-O-tert-butyl 1-O-[(1S,2S)-1-cyclobutyl-1-(4-fluoro-2-methylphenyl)propan-2-yl] (2R)-2-methylbutanedioate
CID 157368588

Frequently Asked Questions

What is the IUPAC name of 4-O-tert-butyl 1-O-[(2S,3R,4S)-3-[(4-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]hex-5-en-2-yl] (2R)-2-methylbutanedioate?
The IUPAC name of 4-O-tert-butyl 1-O-[(2S,3R,4S)-3-[(4-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]hex-5-en-2-yl] (2R)-2-methylbutanedioate (CID 159437367) is 4-O-tert-butyl 1-O-[(2S,3R,4S)-3-[(4-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]hex-5-en-2-yl] (2R)-2-methylbutanedioate.
What is the SMILES notation for 4-O-tert-butyl 1-O-[(2S,3R,4S)-3-[(4-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]hex-5-en-2-yl] (2R)-2-methylbutanedioate?
The canonical SMILES for 4-O-tert-butyl 1-O-[(2S,3R,4S)-3-[(4-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]hex-5-en-2-yl] (2R)-2-methylbutanedioate is C=C[C@H](Cc1ccc(C(F)(F)F)cc1)[C@@H](Cc1ccc(F)cc1)[C@H](C)OC(=O)[C@H](C)CC(=O)OC(C)(C)C.
What is the InChIKey of 4-O-tert-butyl 1-O-[(2S,3R,4S)-3-[(4-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]hex-5-en-2-yl] (2R)-2-methylbutanedioate?
The InChIKey is VSXCLDFFWOMSCH-XKCHLWDXSA-N. The full InChI is InChI=1S/C30H36F4O4/c1-7-23(17-21-8-12-24(13-9-21)30(32,33)34)26(18-22-10-14-25(31)15-11-22)20(3)37-28(36)19(2)16-27(35)38-29(4,5)6/h7-15,19-20,23,26H,1,16-18H2,2-6H3/t19-,20+,23-,26+/m1/s1.
What are the key properties of 4-O-tert-butyl 1-O-[(2S,3R,4S)-3-[(4-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]hex-5-en-2-yl] (2R)-2-methylbutanedioate?
4-O-tert-butyl 1-O-[(2S,3R,4S)-3-[(4-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]hex-5-en-2-yl] (2R)-2-methylbutanedioate has a molecular weight of 536.61 g/mol, XLogP of 7.35, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-tert-butyl 1-O-[(2S,3R,4S)-3-[(4-fluorophenyl)methyl]-4-[[4-(trifluoromethyl)phenyl]methyl]hex-5-en-2-yl] (2R)-2-methylbutanedioate is sourced from PubChem (CID 159437367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).