[3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate

C24H21ClN2O5 — CID 108928317

IUPAC[3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(CNC(=O)COc3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C24H21ClN2O5/c1-16(28)32-22-4-2-3-18(13-22)24(30)27-20-9-5-17(6-10-20)14-26-23(29)15-31-21-11-7-19(25)8-12-21/h2-13H,14-15H2,1H3,(H,26,29)(H,27,30)
InChIKeyJCZLQJQHLMCHMY-UHFFFAOYSA-N
MW452.89 g/mol
LogP4.21
Rot. Bonds8

About [3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate

[3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate (PubChem CID 108928317) has the molecular formula C24H21ClN2O5 and a molecular weight of 452.89 g/mol. Its IUPAC name is [3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
PubChem CID108928317
Molecular FormulaC24H21ClN2O5
Molecular Weight452.89 g/mol
Exact Mass452.11
IUPAC Name[3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(=O)Nc2ccc(CNC(=O)COc3ccc(Cl)cc3)cc2)c1
InChIInChI=1S/C24H21ClN2O5/c1-16(28)32-22-4-2-3-18(13-22)24(30)27-20-9-5-17(6-10-20)14-26-23(29)15-31-21-11-7-19(25)8-12-21/h2-13H,14-15H2,1H3,(H,26,29)(H,27,30)
InChIKeyJCZLQJQHLMCHMY-UHFFFAOYSA-N
XLogP4.21
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.89
LogP ≤ 54.21
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-chlorophenyl)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928447
[3-[[4-[[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928275
[3-[[4-[[2-(4-chlorophenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927723
2-(3-acetylphenoxy)-N-[(4-chlorophenyl)methyl]acetamide
CID 2616931
N-[3-[2-[(4-chlorophenyl)methylamino]-2-oxoethoxy]phenyl]benzamide
CID 78883909
[3-[[4-[(2,2-dimethylpropanoylamino)methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928421
[3-[[4-[[(4-methoxybenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928173
[3-[[4-[[2-(4-ethoxyphenyl)acetyl]amino]phenyl]carbamoyl]phenyl] acetate
CID 108927655
[3-[[3-[[(4-chlorobenzoyl)amino]methyl]phenyl]carbamoyl]phenyl] acetate
CID 108928977
[3-[(4-phenylmethoxyphenyl)carbamoyl]phenyl] acetate
CID 2995401
N-(3-chlorophenyl)-4-[2-[(4-methoxyphenyl)methylamino]-2-oxoethoxy]benzamide
CID 162640903
[3-[[4-(2-methylprop-2-enoylamino)phenyl]methylcarbamoyl]phenyl] acetate
CID 108928520

Frequently Asked Questions

What is the IUPAC name of [3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The IUPAC name of [3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate (CID 108928317) is [3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate.
What is the SMILES notation for [3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The canonical SMILES for [3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate is CC(=O)Oc1cccc(C(=O)Nc2ccc(CNC(=O)COc3ccc(Cl)cc3)cc2)c1.
What is the InChIKey of [3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate?
The InChIKey is JCZLQJQHLMCHMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21ClN2O5/c1-16(28)32-22-4-2-3-18(13-22)24(30)27-20-9-5-17(6-10-20)14-26-23(29)15-31-21-11-7-19(25)8-12-21/h2-13H,14-15H2,1H3,(H,26,29)(H,27,30).
What are the key properties of [3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate?
[3-[[4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate has a molecular weight of 452.89 g/mol, XLogP of 4.21, 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-chlorophenoxy)acetyl]amino]methyl]phenyl]carbamoyl]phenyl] acetate is sourced from PubChem (CID 108928317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).