1,3-bis[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropyl]-5-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propyl]-1,3,5-triazinane-2,4,6-trione

C75H93N3O15 — CID 59269944

IUPAC1,3-bis[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropyl]-5-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propyl]-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCCCOc1ccc(C(=O)c2ccccc2OCC(O)Cn2c(=O)n(CC(O)COc3cc(OCCCCCCCC)ccc3C(=O)c3ccccc3)c(=O)n(CC(O)COc3cc(OCCCCCCCC)ccc3C(=O)c3ccccc3)c2=O)cc1
InChIInChI=1S/C75H93N3O15/c1-4-7-10-13-16-27-44-88-61-38-36-57(37-39-61)72(84)64-34-25-26-35-67(64)91-52-58(79)49-76-73(85)77(50-59(80)53-92-68-47-62(89-45-28-17-14-11-8-5-2)40-42-65(68)70(82)55-30-21-19-22-31-55)75(87)78(74(76)86)51-60(81)54-93-69-48-63(90-46-29-18-15-12-9-6-3)41-43-66(69)71(83)56-32-23-20-24-33-56/h19-26,30-43,47-48,58-60,79-81H,4-18,27-29,44-46,49-54H2,1-3H3
InChIKeyCECJYIQMMDKSIO-UHFFFAOYSA-N
MW1276.57 g/mol
LogP12.40
Rot. Bonds45

About 1,3-bis[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropyl]-5-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propyl]-1,3,5-triazinane-2,4,6-trione

1,3-bis[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropyl]-5-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propyl]-1,3,5-triazinane-2,4,6-trione (PubChem CID 59269944) has the molecular formula C75H93N3O15 and a molecular weight of 1276.57 g/mol. Its IUPAC name is 1,3-bis[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropyl]-5-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propyl]-1,3,5-triazinane-2,4,6-trione.

Molecular Properties

Compound Name1,3-bis[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropyl]-5-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propyl]-1,3,5-triazinane-2,4,6-trione
PubChem CID59269944
Molecular FormulaC75H93N3O15
Molecular Weight1276.57 g/mol
Exact Mass1275.66
IUPAC Name1,3-bis[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropyl]-5-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propyl]-1,3,5-triazinane-2,4,6-trione
SMILESCCCCCCCCOc1ccc(C(=O)c2ccccc2OCC(O)Cn2c(=O)n(CC(O)COc3cc(OCCCCCCCC)ccc3C(=O)c3ccccc3)c(=O)n(CC(O)COc3cc(OCCCCCCCC)ccc3C(=O)c3ccccc3)c2=O)cc1
InChIInChI=1S/C75H93N3O15/c1-4-7-10-13-16-27-44-88-61-38-36-57(37-39-61)72(84)64-34-25-26-35-67(64)91-52-58(79)49-76-73(85)77(50-59(80)53-92-68-47-62(89-45-28-17-14-11-8-5-2)40-42-65(68)70(82)55-30-21-19-22-31-55)75(87)78(74(76)86)51-60(81)54-93-69-48-63(90-46-29-18-15-12-9-6-3)41-43-66(69)71(83)56-32-23-20-24-33-56/h19-26,30-43,47-48,58-60,79-81H,4-18,27-29,44-46,49-54H2,1-3H3
InChIKeyCECJYIQMMDKSIO-UHFFFAOYSA-N
XLogP12.40
TPSA233.28 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds45
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001276.57
LogP ≤ 512.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 1,3-bis[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropyl]-5-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propyl]-1,3,5-triazinane-2,4,6-trione with MolForge

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Related Compounds

[2-[3-[4-[[4-[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropoxy]phenyl]-[4-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propoxy]phenyl]methyl]phenoxy]-2-hydroxypropoxy]-4-octoxyphenyl]-phenylmethanone
CID 59269946
[2-(2-hydroxydodecoxy)phenyl]-phenylmethanone
CID 54446006
(4-heptadecoxy-2-hydroxyphenyl)-phenylmethanone
CID 21448860
(4-butoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 67726812
4-benzoyl-3-butoxybenzoic acid
CID 21440121
[2-[tert-butyl(dimethyl)silyl]oxy-4-octoxyphenyl]-phenylmethanone
CID 171060871
[4-[hydroxy(phenyl)methyl]phenyl]-(4-octoxyphenyl)methanone
CID 57009230
(2-butoxy-4-methoxyphenyl)-phenylmethanone
CID 18335918
dichloromethane;(2-hydroxy-4-octoxyphenyl)-phenylmethanone
CID 174965909
(2-tert-butyl-4-octoxyphenyl)-phenylmethanone
CID 151939018
bis(2,4-dihydroxyphenyl)methanone;(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone
CID 162233219
(4-dodecoxy-2-hydroxyphenyl)-phenylmethanone;(2-hydroxy-4-methoxyphenyl)-(2-hydroxyphenyl)methanone
CID 22644201

Frequently Asked Questions

What is the IUPAC name of 1,3-bis[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropyl]-5-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propyl]-1,3,5-triazinane-2,4,6-trione?
The IUPAC name of 1,3-bis[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropyl]-5-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propyl]-1,3,5-triazinane-2,4,6-trione (CID 59269944) is 1,3-bis[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropyl]-5-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propyl]-1,3,5-triazinane-2,4,6-trione.
What is the SMILES notation for 1,3-bis[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropyl]-5-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propyl]-1,3,5-triazinane-2,4,6-trione?
The canonical SMILES for 1,3-bis[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropyl]-5-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propyl]-1,3,5-triazinane-2,4,6-trione is CCCCCCCCOc1ccc(C(=O)c2ccccc2OCC(O)Cn2c(=O)n(CC(O)COc3cc(OCCCCCCCC)ccc3C(=O)c3ccccc3)c(=O)n(CC(O)COc3cc(OCCCCCCCC)ccc3C(=O)c3ccccc3)c2=O)cc1.
What is the InChIKey of 1,3-bis[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropyl]-5-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propyl]-1,3,5-triazinane-2,4,6-trione?
The InChIKey is CECJYIQMMDKSIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H93N3O15/c1-4-7-10-13-16-27-44-88-61-38-36-57(37-39-61)72(84)64-34-25-26-35-67(64)91-52-58(79)49-76-73(85)77(50-59(80)53-92-68-47-62(89-45-28-17-14-11-8-5-2)40-42-65(68)70(82)55-30-21-19-22-31-55)75(87)78(74(76)86)51-60(81)54-93-69-48-63(90-46-29-18-15-12-9-6-3)41-43-66(69)71(83)56-32-23-20-24-33-56/h19-26,30-43,47-48,58-60,79-81H,4-18,27-29,44-46,49-54H2,1-3H3.
What are the key properties of 1,3-bis[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropyl]-5-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propyl]-1,3,5-triazinane-2,4,6-trione?
1,3-bis[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropyl]-5-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propyl]-1,3,5-triazinane-2,4,6-trione has a molecular weight of 1276.57 g/mol, XLogP of 12.40, 45 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis[3-(2-benzoyl-5-octoxyphenoxy)-2-hydroxypropyl]-5-[2-hydroxy-3-[2-(4-octoxybenzoyl)phenoxy]propyl]-1,3,5-triazinane-2,4,6-trione is sourced from PubChem (CID 59269944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).