2-[4-[4-[4-(2-acetyloxyethoxy)-2-hydroxyphenyl]-6-(4-chlorophenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]ethyl acetate

C29H26ClN3O8 — CID 135828192

IUPAC2-[4-[4-[4-(2-acetyloxyethoxy)-2-hydroxyphenyl]-6-(4-chlorophenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]ethyl acetate
SMILESCC(=O)OCCOc1ccc(-c2nc(-c3ccc(Cl)cc3)nc(-c3ccc(OCCOC(C)=O)cc3O)n2)c(O)c1
InChIInChI=1S/C29H26ClN3O8/c1-17(34)38-11-13-40-21-7-9-23(25(36)15-21)28-31-27(19-3-5-20(30)6-4-19)32-29(33-28)24-10-8-22(16-26(24)37)41-14-12-39-18(2)35/h3-10,15-16,36-37H,11-14H2,1-2H3
InChIKeyPOHXPVPPMDIIOA-UHFFFAOYSA-N
MW579.99 g/mol
LogP4.82
Rot. Bonds11

About 2-[4-[4-[4-(2-acetyloxyethoxy)-2-hydroxyphenyl]-6-(4-chlorophenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]ethyl acetate

2-[4-[4-[4-(2-acetyloxyethoxy)-2-hydroxyphenyl]-6-(4-chlorophenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]ethyl acetate (PubChem CID 135828192) has the molecular formula C29H26ClN3O8 and a molecular weight of 579.99 g/mol. Its IUPAC name is 2-[4-[4-[4-(2-acetyloxyethoxy)-2-hydroxyphenyl]-6-(4-chlorophenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]ethyl acetate.

Molecular Properties

Compound Name2-[4-[4-[4-(2-acetyloxyethoxy)-2-hydroxyphenyl]-6-(4-chlorophenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]ethyl acetate
PubChem CID135828192
Molecular FormulaC29H26ClN3O8
Molecular Weight579.99 g/mol
Exact Mass579.14
IUPAC Name2-[4-[4-[4-(2-acetyloxyethoxy)-2-hydroxyphenyl]-6-(4-chlorophenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]ethyl acetate
SMILESCC(=O)OCCOc1ccc(-c2nc(-c3ccc(Cl)cc3)nc(-c3ccc(OCCOC(C)=O)cc3O)n2)c(O)c1
InChIInChI=1S/C29H26ClN3O8/c1-17(34)38-11-13-40-21-7-9-23(25(36)15-21)28-31-27(19-3-5-20(30)6-4-19)32-29(33-28)24-10-8-22(16-26(24)37)41-14-12-39-18(2)35/h3-10,15-16,36-37H,11-14H2,1-2H3
InChIKeyPOHXPVPPMDIIOA-UHFFFAOYSA-N
XLogP4.82
TPSA150.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.99
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(2-acetyloxyethoxy)-2-hydroxyphenyl]-6-(4-chlorophenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]ethyl acetate?
The IUPAC name of 2-[4-[4-[4-(2-acetyloxyethoxy)-2-hydroxyphenyl]-6-(4-chlorophenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]ethyl acetate (CID 135828192) is 2-[4-[4-[4-(2-acetyloxyethoxy)-2-hydroxyphenyl]-6-(4-chlorophenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]ethyl acetate.
What is the SMILES notation for 2-[4-[4-[4-(2-acetyloxyethoxy)-2-hydroxyphenyl]-6-(4-chlorophenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]ethyl acetate?
The canonical SMILES for 2-[4-[4-[4-(2-acetyloxyethoxy)-2-hydroxyphenyl]-6-(4-chlorophenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]ethyl acetate is CC(=O)OCCOc1ccc(-c2nc(-c3ccc(Cl)cc3)nc(-c3ccc(OCCOC(C)=O)cc3O)n2)c(O)c1.
What is the InChIKey of 2-[4-[4-[4-(2-acetyloxyethoxy)-2-hydroxyphenyl]-6-(4-chlorophenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]ethyl acetate?
The InChIKey is POHXPVPPMDIIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26ClN3O8/c1-17(34)38-11-13-40-21-7-9-23(25(36)15-21)28-31-27(19-3-5-20(30)6-4-19)32-29(33-28)24-10-8-22(16-26(24)37)41-14-12-39-18(2)35/h3-10,15-16,36-37H,11-14H2,1-2H3.
What are the key properties of 2-[4-[4-[4-(2-acetyloxyethoxy)-2-hydroxyphenyl]-6-(4-chlorophenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]ethyl acetate?
2-[4-[4-[4-(2-acetyloxyethoxy)-2-hydroxyphenyl]-6-(4-chlorophenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]ethyl acetate has a molecular weight of 579.99 g/mol, XLogP of 4.82, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[4-(2-acetyloxyethoxy)-2-hydroxyphenyl]-6-(4-chlorophenyl)-1,3,5-triazin-2-yl]-3-hydroxyphenoxy]ethyl acetate is sourced from PubChem (CID 135828192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).