2-[(E)-4-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-enyl]isoindole-1,3-dione

C35H39NO10S — CID 12044522

IUPAC2-[(E)-4-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-enyl]isoindole-1,3-dione
SMILESCCCOc1c(OC/C=C/CN2C(=O)c3ccccc3C2=O)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(C)(=O)=O
InChIInChI=1S/C35H39NO10S/c1-6-16-45-33-30(44-17-10-9-15-36-34(37)24-11-7-8-12-25(24)35(36)38)20-23(21-31(33)47(5,39)40)27-14-13-26(46-27)22-18-28(41-2)32(43-4)29(19-22)42-3/h7-12,18-21,26-27H,6,13-17H2,1-5H3/b10-9+/t26-,27-/m0/s1
InChIKeyWJBHAUVEWXHEJN-FSZICIINSA-N
MW665.76 g/mol
LogP5.73
Rot. Bonds14

About 2-[(E)-4-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-enyl]isoindole-1,3-dione

2-[(E)-4-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-enyl]isoindole-1,3-dione (PubChem CID 12044522) has the molecular formula C35H39NO10S and a molecular weight of 665.76 g/mol. Its IUPAC name is 2-[(E)-4-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-4-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-enyl]isoindole-1,3-dione
PubChem CID12044522
Molecular FormulaC35H39NO10S
Molecular Weight665.76 g/mol
Exact Mass665.23
IUPAC Name2-[(E)-4-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-enyl]isoindole-1,3-dione
SMILESCCCOc1c(OC/C=C/CN2C(=O)c3ccccc3C2=O)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(C)(=O)=O
InChIInChI=1S/C35H39NO10S/c1-6-16-45-33-30(44-17-10-9-15-36-34(37)24-11-7-8-12-25(24)35(36)38)20-23(21-31(33)47(5,39)40)27-14-13-26(46-27)22-18-28(41-2)32(43-4)29(19-22)42-3/h7-12,18-21,26-27H,6,13-17H2,1-5H3/b10-9+/t26-,27-/m0/s1
InChIKeyWJBHAUVEWXHEJN-FSZICIINSA-N
XLogP5.73
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.76
LogP ≤ 55.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-enyl]isoindole-1,3-dione?
The IUPAC name of 2-[(E)-4-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-enyl]isoindole-1,3-dione (CID 12044522) is 2-[(E)-4-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-4-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(E)-4-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-enyl]isoindole-1,3-dione is CCCOc1c(OC/C=C/CN2C(=O)c3ccccc3C2=O)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(C)(=O)=O.
What is the InChIKey of 2-[(E)-4-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-enyl]isoindole-1,3-dione?
The InChIKey is WJBHAUVEWXHEJN-FSZICIINSA-N. The full InChI is InChI=1S/C35H39NO10S/c1-6-16-45-33-30(44-17-10-9-15-36-34(37)24-11-7-8-12-25(24)35(36)38)20-23(21-31(33)47(5,39)40)27-14-13-26(46-27)22-18-28(41-2)32(43-4)29(19-22)42-3/h7-12,18-21,26-27H,6,13-17H2,1-5H3/b10-9+/t26-,27-/m0/s1.
What are the key properties of 2-[(E)-4-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-enyl]isoindole-1,3-dione?
2-[(E)-4-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-enyl]isoindole-1,3-dione has a molecular weight of 665.76 g/mol, XLogP of 5.73, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]but-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 12044522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).