[4-[4-[4-(2-bromohexanoyloxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexanoyloxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 2-ethylhexanoate

C43H52BrN3O9 — CID 143551622

IUPAC[4-[4-[4-(2-bromohexanoyloxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexanoyloxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 2-ethylhexanoate
SMILESCCCCC(Br)C(=O)Oc1ccc(-c2nc(-c3ccc(OC(=O)C(CC)CCCC)cc3O)nc(-c3ccc(OC(=O)C(CC)CCCC)cc3O)n2)c(O)c1
InChIInChI=1S/C43H52BrN3O9/c1-6-11-14-26(9-4)41(51)54-28-17-20-31(35(48)23-28)38-45-39(32-21-18-29(24-36(32)49)55-42(52)27(10-5)15-12-7-2)47-40(46-38)33-22-19-30(25-37(33)50)56-43(53)34(44)16-13-8-3/h17-27,34,48-50H,6-16H2,1-5H3
InChIKeyONNXWMMAOGHTGU-UHFFFAOYSA-N
MW834.80 g/mol
LogP10.09
Rot. Bonds20

About [4-[4-[4-(2-bromohexanoyloxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexanoyloxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 2-ethylhexanoate

[4-[4-[4-(2-bromohexanoyloxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexanoyloxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 2-ethylhexanoate (PubChem CID 143551622) has the molecular formula C43H52BrN3O9 and a molecular weight of 834.80 g/mol. Its IUPAC name is [4-[4-[4-(2-bromohexanoyloxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexanoyloxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 2-ethylhexanoate.

Molecular Properties

Compound Name[4-[4-[4-(2-bromohexanoyloxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexanoyloxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 2-ethylhexanoate
PubChem CID143551622
Molecular FormulaC43H52BrN3O9
Molecular Weight834.80 g/mol
Exact Mass833.29
IUPAC Name[4-[4-[4-(2-bromohexanoyloxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexanoyloxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 2-ethylhexanoate
SMILESCCCCC(Br)C(=O)Oc1ccc(-c2nc(-c3ccc(OC(=O)C(CC)CCCC)cc3O)nc(-c3ccc(OC(=O)C(CC)CCCC)cc3O)n2)c(O)c1
InChIInChI=1S/C43H52BrN3O9/c1-6-11-14-26(9-4)41(51)54-28-17-20-31(35(48)23-28)38-45-39(32-21-18-29(24-36(32)49)55-42(52)27(10-5)15-12-7-2)47-40(46-38)33-22-19-30(25-37(33)50)56-43(53)34(44)16-13-8-3/h17-27,34,48-50H,6-16H2,1-5H3
InChIKeyONNXWMMAOGHTGU-UHFFFAOYSA-N
XLogP10.09
TPSA178.26 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds20
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500834.80
LogP ≤ 510.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxyphenyl) 2-ethyltetradecanoate
CID 57022734
(2-oxochromen-7-yl) 2-ethylhexanoate
CID 71476038
phenyl 2-ethylhexanoate
CID 11106897
5-(2-ethylhexoxy)-2-[4-[4-(2-ethylhexoxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]phenol
CID 137127599
ethyl 2-[4-[4-(2,4-dihydroxyphenyl)-6-[4-(1-ethoxy-1-oxooctan-2-yl)oxy-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]octanoate
CID 135772676
(4-cyanophenyl) 2-ethylhexanoate
CID 11086042
[4-[3-[3-[5-[4-(2-ethylhexanoyloxy)phenyl]-1H-1,2,4-triazol-3-yl]phenyl]-1H-1,2,4-triazol-5-yl]phenyl] 2-ethylhexanoate
CID 118529765
4-[4,6-bis[4-(2-ethylhexoxy)phenyl]-1,3,5-triazin-2-yl]benzene-1,3-diol
CID 135563262
(4-nitrophenyl) 2-ethylhexanoate
CID 86186278
octyl 2-[3-hydroxy-4-[4-[2-hydroxy-4-[1-(6-methylheptoxy)-1-oxopropan-2-yl]oxyphenyl]-6-[2-hydroxy-4-(1-octoxy-1-oxopropan-2-yl)oxyphenyl]-1,3,5-triazin-2-yl]phenoxy]propanoate
CID 169156365
[4-[4,6-bis(2,4-dimethylphenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 3-dodecoxy-2-hydroxypropanoate
CID 151565847
[4-[[2-[(4-acetyloxybenzoyl)amino]-6-[[4-(2-ethylhexanoyloxy)benzoyl]amino]-4-pyridinyl]carbamoyl]phenyl] 2-ethylhexanoate
CID 163551989

Frequently Asked Questions

What is the IUPAC name of [4-[4-[4-(2-bromohexanoyloxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexanoyloxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 2-ethylhexanoate?
The IUPAC name of [4-[4-[4-(2-bromohexanoyloxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexanoyloxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 2-ethylhexanoate (CID 143551622) is [4-[4-[4-(2-bromohexanoyloxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexanoyloxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 2-ethylhexanoate.
What is the SMILES notation for [4-[4-[4-(2-bromohexanoyloxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexanoyloxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 2-ethylhexanoate?
The canonical SMILES for [4-[4-[4-(2-bromohexanoyloxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexanoyloxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 2-ethylhexanoate is CCCCC(Br)C(=O)Oc1ccc(-c2nc(-c3ccc(OC(=O)C(CC)CCCC)cc3O)nc(-c3ccc(OC(=O)C(CC)CCCC)cc3O)n2)c(O)c1.
What is the InChIKey of [4-[4-[4-(2-bromohexanoyloxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexanoyloxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 2-ethylhexanoate?
The InChIKey is ONNXWMMAOGHTGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H52BrN3O9/c1-6-11-14-26(9-4)41(51)54-28-17-20-31(35(48)23-28)38-45-39(32-21-18-29(24-36(32)49)55-42(52)27(10-5)15-12-7-2)47-40(46-38)33-22-19-30(25-37(33)50)56-43(53)34(44)16-13-8-3/h17-27,34,48-50H,6-16H2,1-5H3.
What are the key properties of [4-[4-[4-(2-bromohexanoyloxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexanoyloxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 2-ethylhexanoate?
[4-[4-[4-(2-bromohexanoyloxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexanoyloxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 2-ethylhexanoate has a molecular weight of 834.80 g/mol, XLogP of 10.09, 20 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[4-(2-bromohexanoyloxy)-2-hydroxyphenyl]-6-[4-(2-ethylhexanoyloxy)-2-hydroxyphenyl]-1,3,5-triazin-2-yl]-3-hydroxyphenyl] 2-ethylhexanoate is sourced from PubChem (CID 143551622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).