1-(2-hydroxybutyl)-3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione

C30H39N3O9S — CID 169305778

IUPAC1-(2-hydroxybutyl)-3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COc2c(C)cc(S(=O)(=O)c3cc(C)c(OC)c(C)c3)cc2C)c1=O
InChIInChI=1S/C30H39N3O9S/c1-8-10-31-28(36)32(15-22(34)9-2)30(38)33(29(31)37)16-23(35)17-42-27-20(5)13-25(14-21(27)6)43(39,40)24-11-18(3)26(41-7)19(4)12-24/h8,11-14,22-23,34-35H,1,9-10,15-17H2,2-7H3
InChIKeyPHAWOSJLSMCMLB-UHFFFAOYSA-N
MW617.72 g/mol
LogP1.64
Rot. Bonds13

About 1-(2-hydroxybutyl)-3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione

1-(2-hydroxybutyl)-3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione (PubChem CID 169305778) has the molecular formula C30H39N3O9S and a molecular weight of 617.72 g/mol. Its IUPAC name is 1-(2-hydroxybutyl)-3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1-(2-hydroxybutyl)-3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
PubChem CID169305778
Molecular FormulaC30H39N3O9S
Molecular Weight617.72 g/mol
Exact Mass617.24
IUPAC Name1-(2-hydroxybutyl)-3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione
SMILESC=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COc2c(C)cc(S(=O)(=O)c3cc(C)c(OC)c(C)c3)cc2C)c1=O
InChIInChI=1S/C30H39N3O9S/c1-8-10-31-28(36)32(15-22(34)9-2)30(38)33(29(31)37)16-23(35)17-42-27-20(5)13-25(14-21(27)6)43(39,40)24-11-18(3)26(41-7)19(4)12-24/h8,11-14,22-23,34-35H,1,9-10,15-17H2,2-7H3
InChIKeyPHAWOSJLSMCMLB-UHFFFAOYSA-N
XLogP1.64
TPSA159.06 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.72
LogP ≤ 51.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(2-hydroxybutyl)-3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1-(2-hydroxybutyl)-3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione (CID 169305778) is 1-(2-hydroxybutyl)-3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1-(2-hydroxybutyl)-3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1-(2-hydroxybutyl)-3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione is C=CCn1c(=O)n(CC(O)CC)c(=O)n(CC(O)COc2c(C)cc(S(=O)(=O)c3cc(C)c(OC)c(C)c3)cc2C)c1=O.
What is the InChIKey of 1-(2-hydroxybutyl)-3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
The InChIKey is PHAWOSJLSMCMLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H39N3O9S/c1-8-10-31-28(36)32(15-22(34)9-2)30(38)33(29(31)37)16-23(35)17-42-27-20(5)13-25(14-21(27)6)43(39,40)24-11-18(3)26(41-7)19(4)12-24/h8,11-14,22-23,34-35H,1,9-10,15-17H2,2-7H3.
What are the key properties of 1-(2-hydroxybutyl)-3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione?
1-(2-hydroxybutyl)-3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione has a molecular weight of 617.72 g/mol, XLogP of 1.64, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-hydroxybutyl)-3-[2-hydroxy-3-[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-2,6-dimethylphenoxy]propyl]-5-prop-2-enyl-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 169305778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).