[3-[[2-[[2-(4-hydroxyphenoxy)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate

C25H24N2O6 — CID 108928616

IUPAC[3-[[2-[[2-(4-hydroxyphenoxy)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccccc2CNC(=O)C(C)Oc2ccc(O)cc2)c1
InChIInChI=1S/C25H24N2O6/c1-16(32-21-12-10-20(29)11-13-21)24(30)26-15-19-6-3-4-9-23(19)27-25(31)18-7-5-8-22(14-18)33-17(2)28/h3-14,16,29H,15H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyCGFKGCDIYKNXIX-UHFFFAOYSA-N
MW448.48 g/mol
LogP3.65
Rot. Bonds8

About [3-[[2-[[2-(4-hydroxyphenoxy)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate

[3-[[2-[[2-(4-hydroxyphenoxy)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108928616) has the molecular formula C25H24N2O6 and a molecular weight of 448.48 g/mol. Its IUPAC name is [3-[[2-[[2-(4-hydroxyphenoxy)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[2-[[2-(4-hydroxyphenoxy)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID108928616
Molecular FormulaC25H24N2O6
Molecular Weight448.48 g/mol
Exact Mass448.16
IUPAC Name[3-[[2-[[2-(4-hydroxyphenoxy)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccccc2CNC(=O)C(C)Oc2ccc(O)cc2)c1
InChIInChI=1S/C25H24N2O6/c1-16(32-21-12-10-20(29)11-13-21)24(30)26-15-19-6-3-4-9-23(19)27-25(31)18-7-5-8-22(14-18)33-17(2)28/h3-14,16,29H,15H2,1-2H3,(H,26,30)(H,27,31)
InChIKeyCGFKGCDIYKNXIX-UHFFFAOYSA-N
XLogP3.65
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.48
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[3-[[2-[(3,5-dihydroxybenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928793
[3-[[2-[(4-fluorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928571
[3-[[2-[(2-sulfanylbenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928711
[3-[[2-[(3,4-dichlorobenzoyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928561
N-[2-[[2-(4-chlorophenoxy)propanoylamino]methyl]phenyl]pyridine-3-carboxamide
CID 108925952
[3-[[2-[(pyrazine-2-carbonylamino)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928778
[3-[[2-[[(2,3,4-trifluorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928766
[3-[[2-[[3-(2-methoxyphenyl)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928840
[3-[[4-[2-(4-propan-2-ylphenoxy)propanoylamino]phenyl]carbamoyl]phenyl] acetate
CID 108927645
[3-[[2-[(2-phenoxyacetyl)amino]phenyl]methylcarbamoyl]phenyl] acetate
CID 108928735
[3-[[2-(2-ethylbutanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108928061
[3-[[2-[(3-acetamidobenzoyl)amino]phenyl]carbamoyl]phenyl] acetate
CID 108928042

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[[2-(4-hydroxyphenoxy)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[2-[[2-(4-hydroxyphenoxy)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate (CID 108928616) is [3-[[2-[[2-(4-hydroxyphenoxy)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[2-[[2-(4-hydroxyphenoxy)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[2-[[2-(4-hydroxyphenoxy)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2ccccc2CNC(=O)C(C)Oc2ccc(O)cc2)c1.
What is the InChIKey of [3-[[2-[[2-(4-hydroxyphenoxy)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is CGFKGCDIYKNXIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O6/c1-16(32-21-12-10-20(29)11-13-21)24(30)26-15-19-6-3-4-9-23(19)27-25(31)18-7-5-8-22(14-18)33-17(2)28/h3-14,16,29H,15H2,1-2H3,(H,26,30)(H,27,31).
What are the key properties of [3-[[2-[[2-(4-hydroxyphenoxy)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate?
[3-[[2-[[2-(4-hydroxyphenoxy)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 448.48 g/mol, XLogP of 3.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-[[2-(4-hydroxyphenoxy)propanoylamino]methyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108928616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).