4-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] 1-O-(1-methoxypropan-2-yl) (Z)-2-methylbut-2-enedioate

C40H53N3O14S — CID 176727110

IUPAC4-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] 1-O-(1-methoxypropan-2-yl) (Z)-2-methylbut-2-enedioate
SMILESC=CCn1c(=O)n(CC(O)CCOC(=O)/C=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/C40H53N3O14S/c1-10-13-41-38(48)42(20-30(44)12-14-55-34(46)19-28(7)37(47)57-29(8)22-53-9)40(50)43(39(41)49)21-31(45)23-56-36-26(5)17-33(18-27(36)6)58(51,52)32-15-24(3)35(54-11-2)25(4)16-32/h10,15-19,29-31,44-45H,1,11-14,20-23H2,2-9H3/b28-19-
InChIKeyVNZCOOMMHBNTSE-USHMODERSA-N
MW831.94 g/mol
LogP2.08
Rot. Bonds21

About 4-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] 1-O-(1-methoxypropan-2-yl) (Z)-2-methylbut-2-enedioate

4-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] 1-O-(1-methoxypropan-2-yl) (Z)-2-methylbut-2-enedioate (PubChem CID 176727110) has the molecular formula C40H53N3O14S and a molecular weight of 831.94 g/mol. Its IUPAC name is 4-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] 1-O-(1-methoxypropan-2-yl) (Z)-2-methylbut-2-enedioate.

Molecular Properties

Compound Name4-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] 1-O-(1-methoxypropan-2-yl) (Z)-2-methylbut-2-enedioate
PubChem CID176727110
Molecular FormulaC40H53N3O14S
Molecular Weight831.94 g/mol
Exact Mass831.32
IUPAC Name4-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] 1-O-(1-methoxypropan-2-yl) (Z)-2-methylbut-2-enedioate
SMILESC=CCn1c(=O)n(CC(O)CCOC(=O)/C=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/C40H53N3O14S/c1-10-13-41-38(48)42(20-30(44)12-14-55-34(46)19-28(7)37(47)57-29(8)22-53-9)40(50)43(39(41)49)21-31(45)23-56-36-26(5)17-33(18-27(36)6)58(51,52)32-15-24(3)35(54-11-2)25(4)16-32/h10,15-19,29-31,44-45H,1,11-14,20-23H2,2-9H3/b28-19-
InChIKeyVNZCOOMMHBNTSE-USHMODERSA-N
XLogP2.08
TPSA220.89 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.94
LogP ≤ 52.08
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 4-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] 1-O-(1-methoxypropan-2-yl) (Z)-2-methylbut-2-enedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-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] 1-O-(1-methoxypropan-2-yl) (Z)-2-methylbut-2-enedioate?
The IUPAC name of 4-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] 1-O-(1-methoxypropan-2-yl) (Z)-2-methylbut-2-enedioate (CID 176727110) is 4-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] 1-O-(1-methoxypropan-2-yl) (Z)-2-methylbut-2-enedioate.
What is the SMILES notation for 4-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] 1-O-(1-methoxypropan-2-yl) (Z)-2-methylbut-2-enedioate?
The canonical SMILES for 4-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] 1-O-(1-methoxypropan-2-yl) (Z)-2-methylbut-2-enedioate is C=CCn1c(=O)n(CC(O)CCOC(=O)/C=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 4-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] 1-O-(1-methoxypropan-2-yl) (Z)-2-methylbut-2-enedioate?
The InChIKey is VNZCOOMMHBNTSE-USHMODERSA-N. The full InChI is InChI=1S/C40H53N3O14S/c1-10-13-41-38(48)42(20-30(44)12-14-55-34(46)19-28(7)37(47)57-29(8)22-53-9)40(50)43(39(41)49)21-31(45)23-56-36-26(5)17-33(18-27(36)6)58(51,52)32-15-24(3)35(54-11-2)25(4)16-32/h10,15-19,29-31,44-45H,1,11-14,20-23H2,2-9H3/b28-19-.
What are the key properties of 4-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] 1-O-(1-methoxypropan-2-yl) (Z)-2-methylbut-2-enedioate?
4-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] 1-O-(1-methoxypropan-2-yl) (Z)-2-methylbut-2-enedioate has a molecular weight of 831.94 g/mol, XLogP of 2.08, 21 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 4-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] 1-O-(1-methoxypropan-2-yl) (Z)-2-methylbut-2-enedioate is sourced from PubChem (CID 176727110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).