[3-[[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate

C26H25ClN2O5 — CID 108928275

IUPAC[3-[[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(CNC(=O)COc3cc(C)c(Cl)c(C)c3)cc2)c1
InChIInChI=1S/C26H25ClN2O5/c1-16-11-23(12-17(2)25(16)27)33-15-24(31)28-14-19-7-9-21(10-8-19)29-26(32)20-5-4-6-22(13-20)34-18(3)30/h4-13H,14-15H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyNOKYUGAFLCUONU-UHFFFAOYSA-N
MW480.95 g/mol
LogP4.83
Rot. Bonds8

About [3-[[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate

[3-[[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108928275) has the molecular formula C26H25ClN2O5 and a molecular weight of 480.95 g/mol. Its IUPAC name is [3-[[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID108928275
Molecular FormulaC26H25ClN2O5
Molecular Weight480.95 g/mol
Exact Mass480.15
IUPAC Name[3-[[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(CNC(=O)COc3cc(C)c(Cl)c(C)c3)cc2)c1
InChIInChI=1S/C26H25ClN2O5/c1-16-11-23(12-17(2)25(16)27)33-15-24(31)28-14-19-7-9-21(10-8-19)29-26(32)20-5-4-6-22(13-20)34-18(3)30/h4-13H,14-15H2,1-3H3,(H,28,31)(H,29,32)
InChIKeyNOKYUGAFLCUONU-UHFFFAOYSA-N
XLogP4.83
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.95
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928317
[3-[[4-[[[2-(4-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928447
[3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928421
[3-[[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927723
[3-[[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928173
[4-[[3-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] ethyl carbonate
CID 108931976
[3-[[3-[[[2-(2-tert-butyl-4-methylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108929047
[3-[[4-(2-methylprop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108928520
[3-[[4-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927655
[3-[[4-(propanoylamino)phenyl]carbamoyl]phenyl] acetate
CID 108927681
[3-[[4-[[2-(4-fluorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927597
2-(3-acetylphenoxy)-N-[(4-chlorophenyl)methyl]acetamide
CID 2616931

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate (CID 108928275) is [3-[[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2ccc(CNC(=O)COc3cc(C)c(Cl)c(C)c3)cc2)c1.
What is the InChIKey of [3-[[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is NOKYUGAFLCUONU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25ClN2O5/c1-16-11-23(12-17(2)25(16)27)33-15-24(31)28-14-19-7-9-21(10-8-19)29-26(32)20-5-4-6-22(13-20)34-18(3)30/h4-13H,14-15H2,1-3H3,(H,28,31)(H,29,32).
What are the key properties of [3-[[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate?
[3-[[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 480.95 g/mol, XLogP of 4.83, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108928275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).