1-O-[4-[3-[3-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-3-hydroxybutyl] 4-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate

C39H51N3O14S — CID 176727111

IUPAC1-O-[4-[3-[3-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-3-hydroxybutyl] 4-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate
SMILESC=CCn1c(=O)n(CC(O)CCOC(=O)/C=C\C(=O)OC(C)COC)c(=O)n(CC(O)COc2c(C)cc(S(=O)(=O)c3cc(C)c(OCC)c(C)c3)cc2C)c1=O
InChIInChI=1S/C39H51N3O14S/c1-9-14-40-37(47)41(20-29(43)13-15-54-33(45)11-12-34(46)56-28(7)22-52-8)39(49)42(38(40)48)21-30(44)23-55-36-26(5)18-32(19-27(36)6)57(50,51)31-16-24(3)35(53-10-2)25(4)17-31/h9,11-12,16-19,28-30,43-44H,1,10,13-15,20-23H2,2-8H3/b12-11-
InChIKeyKWNGUPGLNLTAAE-QXMHVHEDSA-N
MW817.91 g/mol
LogP1.69
Rot. Bonds21

About 1-O-[4-[3-[3-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-3-hydroxybutyl] 4-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate

1-O-[4-[3-[3-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-3-hydroxybutyl] 4-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate (PubChem CID 176727111) has the molecular formula C39H51N3O14S and a molecular weight of 817.91 g/mol. Its IUPAC name is 1-O-[4-[3-[3-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-3-hydroxybutyl] 4-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate.

Molecular Properties

Compound Name1-O-[4-[3-[3-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-3-hydroxybutyl] 4-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate
PubChem CID176727111
Molecular FormulaC39H51N3O14S
Molecular Weight817.91 g/mol
Exact Mass817.31
IUPAC Name1-O-[4-[3-[3-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-3-hydroxybutyl] 4-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate
SMILESC=CCn1c(=O)n(CC(O)CCOC(=O)/C=C\C(=O)OC(C)COC)c(=O)n(CC(O)COc2c(C)cc(S(=O)(=O)c3cc(C)c(OCC)c(C)c3)cc2C)c1=O
InChIInChI=1S/C39H51N3O14S/c1-9-14-40-37(47)41(20-29(43)13-15-54-33(45)11-12-34(46)56-28(7)22-52-8)39(49)42(38(40)48)21-30(44)23-55-36-26(5)18-32(19-27(36)6)57(50,51)31-16-24(3)35(53-10-2)25(4)17-31/h9,11-12,16-19,28-30,43-44H,1,10,13-15,20-23H2,2-8H3/b12-11-
InChIKeyKWNGUPGLNLTAAE-QXMHVHEDSA-N
XLogP1.69
TPSA220.89 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.91
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 1-O-[4-[3-[3-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-3-hydroxybutyl] 4-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[3-[3-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-3-hydroxybutyl] 4-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate?
The IUPAC name of 1-O-[4-[3-[3-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-3-hydroxybutyl] 4-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate (CID 176727111) is 1-O-[4-[3-[3-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-3-hydroxybutyl] 4-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate.
What is the SMILES notation for 1-O-[4-[3-[3-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-3-hydroxybutyl] 4-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate?
The canonical SMILES for 1-O-[4-[3-[3-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-3-hydroxybutyl] 4-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate is C=CCn1c(=O)n(CC(O)CCOC(=O)/C=C\C(=O)OC(C)COC)c(=O)n(CC(O)COc2c(C)cc(S(=O)(=O)c3cc(C)c(OCC)c(C)c3)cc2C)c1=O.
What is the InChIKey of 1-O-[4-[3-[3-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-3-hydroxybutyl] 4-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate?
The InChIKey is KWNGUPGLNLTAAE-QXMHVHEDSA-N. The full InChI is InChI=1S/C39H51N3O14S/c1-9-14-40-37(47)41(20-29(43)13-15-54-33(45)11-12-34(46)56-28(7)22-52-8)39(49)42(38(40)48)21-30(44)23-55-36-26(5)18-32(19-27(36)6)57(50,51)31-16-24(3)35(53-10-2)25(4)17-31/h9,11-12,16-19,28-30,43-44H,1,10,13-15,20-23H2,2-8H3/b12-11-.
What are the key properties of 1-O-[4-[3-[3-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-3-hydroxybutyl] 4-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate?
1-O-[4-[3-[3-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-3-hydroxybutyl] 4-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate has a molecular weight of 817.91 g/mol, XLogP of 1.69, 21 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[3-[3-[4-(4-ethoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]-2-hydroxypropyl]-2,4,6-trioxo-5-prop-2-enyl-1,3,5-triazinan-1-yl]-3-hydroxybutyl] 4-O-(1-methoxypropan-2-yl) (Z)-but-2-enedioate is sourced from PubChem (CID 176727111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).