(4-benzoyl-3-hydroxyphenyl) 4-[bis(2-ethylhexyl)amino]benzoate

C36H47NO4 — CID 54198861

IUPAC(4-benzoyl-3-hydroxyphenyl) 4-[bis(2-ethylhexyl)amino]benzoate
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1ccc(C(=O)Oc2ccc(C(=O)c3ccccc3)c(O)c2)cc1
InChIInChI=1S/C36H47NO4/c1-5-9-14-27(7-3)25-37(26-28(8-4)15-10-6-2)31-20-18-30(19-21-31)36(40)41-32-22-23-33(34(38)24-32)35(39)29-16-12-11-13-17-29/h11-13,16-24,27-28,38H,5-10,14-15,25-26H2,1-4H3
InChIKeyPNUITNRIYUEQQH-UHFFFAOYSA-N
MW557.78 g/mol
LogP9.08
Rot. Bonds17

About (4-benzoyl-3-hydroxyphenyl) 4-[bis(2-ethylhexyl)amino]benzoate

(4-benzoyl-3-hydroxyphenyl) 4-[bis(2-ethylhexyl)amino]benzoate (PubChem CID 54198861) has the molecular formula C36H47NO4 and a molecular weight of 557.78 g/mol. Its IUPAC name is (4-benzoyl-3-hydroxyphenyl) 4-[bis(2-ethylhexyl)amino]benzoate.

Molecular Properties

Compound Name(4-benzoyl-3-hydroxyphenyl) 4-[bis(2-ethylhexyl)amino]benzoate
PubChem CID54198861
Molecular FormulaC36H47NO4
Molecular Weight557.78 g/mol
Exact Mass557.35
IUPAC Name(4-benzoyl-3-hydroxyphenyl) 4-[bis(2-ethylhexyl)amino]benzoate
SMILESCCCCC(CC)CN(CC(CC)CCCC)c1ccc(C(=O)Oc2ccc(C(=O)c3ccccc3)c(O)c2)cc1
InChIInChI=1S/C36H47NO4/c1-5-9-14-27(7-3)25-37(26-28(8-4)15-10-6-2)31-20-18-30(19-21-31)36(40)41-32-22-23-33(34(38)24-32)35(39)29-16-12-11-13-17-29/h11-13,16-24,27-28,38H,5-10,14-15,25-26H2,1-4H3
InChIKeyPNUITNRIYUEQQH-UHFFFAOYSA-N
XLogP9.08
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.78
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4-benzoyl-3-hydroxyphenyl) 4-[bis(2-ethylhexyl)amino]benzoate?
The IUPAC name of (4-benzoyl-3-hydroxyphenyl) 4-[bis(2-ethylhexyl)amino]benzoate (CID 54198861) is (4-benzoyl-3-hydroxyphenyl) 4-[bis(2-ethylhexyl)amino]benzoate.
What is the SMILES notation for (4-benzoyl-3-hydroxyphenyl) 4-[bis(2-ethylhexyl)amino]benzoate?
The canonical SMILES for (4-benzoyl-3-hydroxyphenyl) 4-[bis(2-ethylhexyl)amino]benzoate is CCCCC(CC)CN(CC(CC)CCCC)c1ccc(C(=O)Oc2ccc(C(=O)c3ccccc3)c(O)c2)cc1.
What is the InChIKey of (4-benzoyl-3-hydroxyphenyl) 4-[bis(2-ethylhexyl)amino]benzoate?
The InChIKey is PNUITNRIYUEQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47NO4/c1-5-9-14-27(7-3)25-37(26-28(8-4)15-10-6-2)31-20-18-30(19-21-31)36(40)41-32-22-23-33(34(38)24-32)35(39)29-16-12-11-13-17-29/h11-13,16-24,27-28,38H,5-10,14-15,25-26H2,1-4H3.
What are the key properties of (4-benzoyl-3-hydroxyphenyl) 4-[bis(2-ethylhexyl)amino]benzoate?
(4-benzoyl-3-hydroxyphenyl) 4-[bis(2-ethylhexyl)amino]benzoate has a molecular weight of 557.78 g/mol, XLogP of 9.08, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzoyl-3-hydroxyphenyl) 4-[bis(2-ethylhexyl)amino]benzoate is sourced from PubChem (CID 54198861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).