[4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(1S)-1-[4-(trifluoromethylsulfonyloxy)phenyl]but-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate

C31H27F3O10S — CID 101447840

IUPAC[4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(1S)-1-[4-(trifluoromethylsulfonyloxy)phenyl]but-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate
SMILESC=CC[C@H](Oc1cc(OC(C)=O)cc(OC)c1C(=O)/C=C/c1ccc(OC(C)=O)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C31H27F3O10S/c1-5-6-27(22-10-14-24(15-11-22)44-45(38,39)31(32,33)34)43-29-18-25(42-20(3)36)17-28(40-4)30(29)26(37)16-9-21-7-12-23(13-8-21)41-19(2)35/h5,7-18,27H,1,6H2,2-4H3/b16-9+/t27-/m0/s1
InChIKeyLDXRPXXAHCAGEK-GPLAWQGUSA-N
MW648.61 g/mol
LogP6.37
Rot. Bonds13

About [4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(1S)-1-[4-(trifluoromethylsulfonyloxy)phenyl]but-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate

[4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(1S)-1-[4-(trifluoromethylsulfonyloxy)phenyl]but-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate (PubChem CID 101447840) has the molecular formula C31H27F3O10S and a molecular weight of 648.61 g/mol. Its IUPAC name is [4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(1S)-1-[4-(trifluoromethylsulfonyloxy)phenyl]but-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate.

Molecular Properties

Compound Name[4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(1S)-1-[4-(trifluoromethylsulfonyloxy)phenyl]but-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate
PubChem CID101447840
Molecular FormulaC31H27F3O10S
Molecular Weight648.61 g/mol
Exact Mass648.13
IUPAC Name[4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(1S)-1-[4-(trifluoromethylsulfonyloxy)phenyl]but-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate
SMILESC=CC[C@H](Oc1cc(OC(C)=O)cc(OC)c1C(=O)/C=C/c1ccc(OC(C)=O)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1
InChIInChI=1S/C31H27F3O10S/c1-5-6-27(22-10-14-24(15-11-22)44-45(38,39)31(32,33)34)43-29-18-25(42-20(3)36)17-28(40-4)30(29)26(37)16-9-21-7-12-23(13-8-21)41-19(2)35/h5,7-18,27H,1,6H2,2-4H3/b16-9+/t27-/m0/s1
InChIKeyLDXRPXXAHCAGEK-GPLAWQGUSA-N
XLogP6.37
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.61
LogP ≤ 56.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

Ipriflavone
CID 3747
Efloxate
CID 8395
5,7,4'-Trimethoxyflavone
CID 79730
7-(Acetyloxy)-2-methyl-3-phenyl-4H-1-benzopyran-4-one
CID 268208
7,4'-Dimethoxyflavone
CID 466269
3-Benzoyl-7-methoxycoumarin
CID 342533
5,7-Dimethoxyflavanone
CID 378567
Acacetin diacetate
CID 4303567
4',7-Dimethoxyflavanone
CID 5271544
4'-Fluoro-7-(1-methylethoxy)isoflavone
CID 746742
Acetic acid, 2,2'-((4-oxo-2-phenyl-4H-1-benzopyran-5,7-diyl)bis(oxy))bis-, diethyl ester
CID 118907
4H-1-Benzopyran-2-carboxylic acid, 4-oxo-7-(phenylmethoxy)-, ethyl ester
CID 95935

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(1S)-1-[4-(trifluoromethylsulfonyloxy)phenyl]but-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate?
The IUPAC name of [4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(1S)-1-[4-(trifluoromethylsulfonyloxy)phenyl]but-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate (CID 101447840) is [4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(1S)-1-[4-(trifluoromethylsulfonyloxy)phenyl]but-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate.
What is the SMILES notation for [4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(1S)-1-[4-(trifluoromethylsulfonyloxy)phenyl]but-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate?
The canonical SMILES for [4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(1S)-1-[4-(trifluoromethylsulfonyloxy)phenyl]but-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate is C=CC[C@H](Oc1cc(OC(C)=O)cc(OC)c1C(=O)/C=C/c1ccc(OC(C)=O)cc1)c1ccc(OS(=O)(=O)C(F)(F)F)cc1.
What is the InChIKey of [4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(1S)-1-[4-(trifluoromethylsulfonyloxy)phenyl]but-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate?
The InChIKey is LDXRPXXAHCAGEK-GPLAWQGUSA-N. The full InChI is InChI=1S/C31H27F3O10S/c1-5-6-27(22-10-14-24(15-11-22)44-45(38,39)31(32,33)34)43-29-18-25(42-20(3)36)17-28(40-4)30(29)26(37)16-9-21-7-12-23(13-8-21)41-19(2)35/h5,7-18,27H,1,6H2,2-4H3/b16-9+/t27-/m0/s1.
What are the key properties of [4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(1S)-1-[4-(trifluoromethylsulfonyloxy)phenyl]but-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate?
[4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(1S)-1-[4-(trifluoromethylsulfonyloxy)phenyl]but-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate has a molecular weight of 648.61 g/mol, XLogP of 6.37, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-3-[4-acetyloxy-2-methoxy-6-[(1S)-1-[4-(trifluoromethylsulfonyloxy)phenyl]but-3-enoxy]phenyl]-3-oxoprop-1-enyl]phenyl] acetate is sourced from PubChem (CID 101447840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).