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

C34H39NO10S — CID 59901295

IUPAC2-[1-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-yl]isoindole-1,3-dione
SMILESCCCOc1c(OCC(C)N2C(=O)c3ccccc3C2=O)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(C)(=O)=O
InChIInChI=1S/C34H39NO10S/c1-7-14-43-32-29(44-19-20(2)35-33(36)23-10-8-9-11-24(23)34(35)37)17-22(18-30(32)46(6,38)39)26-13-12-25(45-26)21-15-27(40-3)31(42-5)28(16-21)41-4/h8-11,15-18,20,25-26H,7,12-14,19H2,1-6H3/t20?,25-,26-/m0/s1
InChIKeyBFXPYTPQIVYKMD-RBCOLISLSA-N
MW653.75 g/mol
LogP5.56
Rot. Bonds13

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

2-[1-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-yl]isoindole-1,3-dione (PubChem CID 59901295) has the molecular formula C34H39NO10S and a molecular weight of 653.75 g/mol. Its IUPAC name is 2-[1-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-yl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[1-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-yl]isoindole-1,3-dione
PubChem CID59901295
Molecular FormulaC34H39NO10S
Molecular Weight653.75 g/mol
Exact Mass653.23
IUPAC Name2-[1-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-yl]isoindole-1,3-dione
SMILESCCCOc1c(OCC(C)N2C(=O)c3ccccc3C2=O)cc([C@@H]2CC[C@@H](c3cc(OC)c(OC)c(OC)c3)O2)cc1S(C)(=O)=O
InChIInChI=1S/C34H39NO10S/c1-7-14-43-32-29(44-19-20(2)35-33(36)23-10-8-9-11-24(23)34(35)37)17-22(18-30(32)46(6,38)39)26-13-12-25(45-26)21-15-27(40-3)31(42-5)28(16-21)41-4/h8-11,15-18,20,25-26H,7,12-14,19H2,1-6H3/t20?,25-,26-/m0/s1
InChIKeyBFXPYTPQIVYKMD-RBCOLISLSA-N
XLogP5.56
TPSA126.90 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.75
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-[1-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-yl]isoindole-1,3-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-yl]isoindole-1,3-dione?
The IUPAC name of 2-[1-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-yl]isoindole-1,3-dione (CID 59901295) is 2-[1-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-yl]isoindole-1,3-dione.
What is the SMILES notation for 2-[1-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-yl]isoindole-1,3-dione?
The canonical SMILES for 2-[1-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-yl]isoindole-1,3-dione is CCCOc1c(OCC(C)N2C(=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-[1-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-yl]isoindole-1,3-dione?
The InChIKey is BFXPYTPQIVYKMD-RBCOLISLSA-N. The full InChI is InChI=1S/C34H39NO10S/c1-7-14-43-32-29(44-19-20(2)35-33(36)23-10-8-9-11-24(23)34(35)37)17-22(18-30(32)46(6,38)39)26-13-12-25(45-26)21-15-27(40-3)31(42-5)28(16-21)41-4/h8-11,15-18,20,25-26H,7,12-14,19H2,1-6H3/t20?,25-,26-/m0/s1.
What are the key properties of 2-[1-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-yl]isoindole-1,3-dione?
2-[1-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-yl]isoindole-1,3-dione has a molecular weight of 653.75 g/mol, XLogP of 5.56, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-methylsulfonyl-2-propoxy-5-[(2S,5S)-5-(3,4,5-trimethoxyphenyl)oxolan-2-yl]phenoxy]propan-2-yl]isoindole-1,3-dione is sourced from PubChem (CID 59901295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).