[2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate

C40H38N2O6 — CID 174536399

IUPAC[2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate
SMILESCC(CNc1ccccc1OC(=O)c1ccccc1)C(=O)Oc1ccccc1OCCCN(Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C40H38N2O6/c1-30(28-41-34-22-11-12-23-35(34)47-40(45)33-20-9-4-10-21-33)39(44)48-37-25-14-13-24-36(37)46-27-15-26-42(29-31-16-5-2-6-17-31)38(43)32-18-7-3-8-19-32/h2-14,16-25,30,41H,15,26-29H2,1H3
InChIKeyQFFOJRXTZFGOHL-UHFFFAOYSA-N
MW642.75 g/mol
LogP7.67
Rot. Bonds15

About [2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate

[2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate (PubChem CID 174536399) has the molecular formula C40H38N2O6 and a molecular weight of 642.75 g/mol. Its IUPAC name is [2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate.

Molecular Properties

Compound Name[2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate
PubChem CID174536399
Molecular FormulaC40H38N2O6
Molecular Weight642.75 g/mol
Exact Mass642.27
IUPAC Name[2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate
SMILESCC(CNc1ccccc1OC(=O)c1ccccc1)C(=O)Oc1ccccc1OCCCN(Cc1ccccc1)C(=O)c1ccccc1
InChIInChI=1S/C40H38N2O6/c1-30(28-41-34-22-11-12-23-35(34)47-40(45)33-20-9-4-10-21-33)39(44)48-37-25-14-13-24-36(37)46-27-15-26-42(29-31-16-5-2-6-17-31)38(43)32-18-7-3-8-19-32/h2-14,16-25,30,41H,15,26-29H2,1H3
InChIKeyQFFOJRXTZFGOHL-UHFFFAOYSA-N
XLogP7.67
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 57.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

CID 56837419
CID 56837419
CID 56837634
CID 56837634
CID 56837635
CID 56837635
CID 57390116
CID 57390116
CID 57390118
CID 57390118
CID 2946067
CID 2946067
CID 44286537
CID 44286537
CID 44286538
CID 44286538
CID 45280843
CID 45280843
CID 56837636
CID 56837636
CID 57390119
CID 57390119
CID 57391895
CID 57391895

Frequently Asked Questions

What is the IUPAC name of [2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate?
The IUPAC name of [2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate (CID 174536399) is [2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate.
What is the SMILES notation for [2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate?
The canonical SMILES for [2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate is CC(CNc1ccccc1OC(=O)c1ccccc1)C(=O)Oc1ccccc1OCCCN(Cc1ccccc1)C(=O)c1ccccc1.
What is the InChIKey of [2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate?
The InChIKey is QFFOJRXTZFGOHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H38N2O6/c1-30(28-41-34-22-11-12-23-35(34)47-40(45)33-20-9-4-10-21-33)39(44)48-37-25-14-13-24-36(37)46-27-15-26-42(29-31-16-5-2-6-17-31)38(43)32-18-7-3-8-19-32/h2-14,16-25,30,41H,15,26-29H2,1H3.
What are the key properties of [2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate?
[2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate has a molecular weight of 642.75 g/mol, XLogP of 7.67, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-[2-[3-[benzoyl(benzyl)amino]propoxy]phenoxy]-2-methyl-3-oxopropyl]amino]phenyl] benzoate is sourced from PubChem (CID 174536399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).