[2-[2-(4-chlorophenoxy)propanoylamino]-4-methylphenyl] acetate

C18H18ClNO4 — CID 17361233

IUPAC[2-[2-(4-chlorophenoxy)propanoylamino]-4-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1NC(=O)C(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO4/c1-11-4-9-17(24-13(3)21)16(10-11)20-18(22)12(2)23-15-7-5-14(19)6-8-15/h4-10,12H,1-3H3,(H,20,22)
InChIKeyGQTNWHFDCQKWKZ-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.98
Rot. Bonds5

About [2-[2-(4-chlorophenoxy)propanoylamino]-4-methylphenyl] acetate

[2-[2-(4-chlorophenoxy)propanoylamino]-4-methylphenyl] acetate (PubChem CID 17361233) has the molecular formula C18H18ClNO4 and a molecular weight of 347.80 g/mol. Its IUPAC name is [2-[2-(4-chlorophenoxy)propanoylamino]-4-methylphenyl] acetate.

Molecular Properties

Compound Name[2-[2-(4-chlorophenoxy)propanoylamino]-4-methylphenyl] acetate
PubChem CID17361233
Molecular FormulaC18H18ClNO4
Molecular Weight347.80 g/mol
Exact Mass347.09
IUPAC Name[2-[2-(4-chlorophenoxy)propanoylamino]-4-methylphenyl] acetate
SMILESCC(=O)Oc1ccc(C)cc1NC(=O)C(C)Oc1ccc(Cl)cc1
InChIInChI=1S/C18H18ClNO4/c1-11-4-9-17(24-13(3)21)16(10-11)20-18(22)12(2)23-15-7-5-14(19)6-8-15/h4-10,12H,1-3H3,(H,20,22)
InChIKeyGQTNWHFDCQKWKZ-UHFFFAOYSA-N
XLogP3.98
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chlorophenoxy)-N-(2-hydroxy-4-methylphenyl)propanamide
CID 51166464
2-(4-chlorophenoxy)-N-(4-methylphenyl)propanamide
CID 4943921
(2R)-2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-methylphenyl)propanamide
CID 26539879
2-(4-chlorophenoxy)-N-(2,5-dimethoxyphenyl)propanamide
CID 4943920
2-(3,4-dimethylphenoxy)-N-(2-methoxy-5-methylphenyl)propanamide
CID 24511206
2-(3-chlorophenoxy)-N-(2-methoxy-5-methylphenyl)propanamide
CID 3382354
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-methylphenoxy)propanamide
CID 837813
(2R)-N-(4-chloro-2-fluorophenyl)-2-(4-methylphenoxy)propanamide
CID 26529991
N-(4-acetamidophenyl)-2-(4-chlorophenoxy)propanamide
CID 4943851
2-(4-chlorophenoxy)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]propanamide
CID 21173686
2-(4-chlorophenoxy)-N-(2,5-diethoxyphenyl)propanamide
CID 43000685
(2R)-2-(2,4-dichlorophenoxy)-N-(2-methoxy-5-methylphenyl)propanamide
CID 2083484

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-chlorophenoxy)propanoylamino]-4-methylphenyl] acetate?
The IUPAC name of [2-[2-(4-chlorophenoxy)propanoylamino]-4-methylphenyl] acetate (CID 17361233) is [2-[2-(4-chlorophenoxy)propanoylamino]-4-methylphenyl] acetate.
What is the SMILES notation for [2-[2-(4-chlorophenoxy)propanoylamino]-4-methylphenyl] acetate?
The canonical SMILES for [2-[2-(4-chlorophenoxy)propanoylamino]-4-methylphenyl] acetate is CC(=O)Oc1ccc(C)cc1NC(=O)C(C)Oc1ccc(Cl)cc1.
What is the InChIKey of [2-[2-(4-chlorophenoxy)propanoylamino]-4-methylphenyl] acetate?
The InChIKey is GQTNWHFDCQKWKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO4/c1-11-4-9-17(24-13(3)21)16(10-11)20-18(22)12(2)23-15-7-5-14(19)6-8-15/h4-10,12H,1-3H3,(H,20,22).
What are the key properties of [2-[2-(4-chlorophenoxy)propanoylamino]-4-methylphenyl] acetate?
[2-[2-(4-chlorophenoxy)propanoylamino]-4-methylphenyl] acetate has a molecular weight of 347.80 g/mol, XLogP of 3.98, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-chlorophenoxy)propanoylamino]-4-methylphenyl] acetate is sourced from PubChem (CID 17361233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).