[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate

C20H21ClFNO4 — CID 7199668

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate
SMILESCc1ccc(NC(=O)COC(=O)CCCOc2ccc(Cl)c(C)c2)cc1F
InChIInChI=1S/C20H21ClFNO4/c1-13-5-6-15(11-18(13)22)23-19(24)12-27-20(25)4-3-9-26-16-7-8-17(21)14(2)10-16/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,23,24)
InChIKeyPRZHEGCLIOLJEB-UHFFFAOYSA-N
MW393.84 g/mol
LogP4.44
Rot. Bonds8

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate (PubChem CID 7199668) has the molecular formula C20H21ClFNO4 and a molecular weight of 393.84 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate
PubChem CID7199668
Molecular FormulaC20H21ClFNO4
Molecular Weight393.84 g/mol
Exact Mass393.11
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate
SMILESCc1ccc(NC(=O)COC(=O)CCCOc2ccc(Cl)c(C)c2)cc1F
InChIInChI=1S/C20H21ClFNO4/c1-13-5-6-15(11-18(13)22)23-19(24)12-27-20(25)4-3-9-26-16-7-8-17(21)14(2)10-16/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,23,24)
InChIKeyPRZHEGCLIOLJEB-UHFFFAOYSA-N
XLogP4.44
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.84
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2,4,6-trimethylanilino)ethyl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 7199851
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] pentanoate
CID 2458262
4-(4-chloro-3-methylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19191215
[2-(2,3-dimethylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate
CID 7199775
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-ethoxyphenyl)-4-oxobutanoate
CID 7133058
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-chloro-2-methylphenoxy)acetate
CID 8021076
[2-(3-chloro-4-methoxyanilino)-2-oxoethyl] 2-(4-chloro-3-methylphenoxy)acetate
CID 9273717
(2-anilino-2-oxoethyl) 2-(4-chloro-3-methylphenoxy)acetate
CID 1409589
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841565
4-(4-chloro-3-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
CID 19191276
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 2-(4-cyanophenoxy)acetate
CID 7842786
2-(4-chloro-3-methylphenoxy)-N-(4-propoxyphenyl)acetamide
CID 4942951

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate (CID 7199668) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate is Cc1ccc(NC(=O)COC(=O)CCCOc2ccc(Cl)c(C)c2)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate?
The InChIKey is PRZHEGCLIOLJEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClFNO4/c1-13-5-6-15(11-18(13)22)23-19(24)12-27-20(25)4-3-9-26-16-7-8-17(21)14(2)10-16/h5-8,10-11H,3-4,9,12H2,1-2H3,(H,23,24).
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate has a molecular weight of 393.84 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] 4-(4-chloro-3-methylphenoxy)butanoate is sourced from PubChem (CID 7199668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).