[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate

C18H17F2NO4 — CID 9139425

IUPAC[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
SMILESCc1cccc(OCCC(=O)OCC(=O)Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C18H17F2NO4/c1-12-3-2-4-14(9-12)24-8-7-18(23)25-11-17(22)21-13-5-6-15(19)16(20)10-13/h2-6,9-10H,7-8,11H2,1H3,(H,21,22)
InChIKeyIICMMHNYTAINFU-UHFFFAOYSA-N
MW349.33 g/mol
LogP3.22
Rot. Bonds7

About [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate

[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate (PubChem CID 9139425) has the molecular formula C18H17F2NO4 and a molecular weight of 349.33 g/mol. Its IUPAC name is [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate.

Molecular Properties

Compound Name[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
PubChem CID9139425
Molecular FormulaC18H17F2NO4
Molecular Weight349.33 g/mol
Exact Mass349.11
IUPAC Name[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
SMILESCc1cccc(OCCC(=O)OCC(=O)Nc2ccc(F)c(F)c2)c1
InChIInChI=1S/C18H17F2NO4/c1-12-3-2-4-14(9-12)24-8-7-18(23)25-11-17(22)21-13-5-6-15(19)16(20)10-13/h2-6,9-10H,7-8,11H2,1H3,(H,21,22)
InChIKeyIICMMHNYTAINFU-UHFFFAOYSA-N
XLogP3.22
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.33
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(4-tert-butylphenoxy)propanoate
CID 7856014
[2-(3-chloroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7167454
[2-(3-acetamidoanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147989
[2-[4-(difluoromethoxy)anilino]-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7148015
[2-[4-methyl-3-(methylsulfamoyl)anilino]-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 8578282
[2-(5-chloro-2-fluoroanilino)-2-oxoethyl] 4-(3-methylphenoxy)butanoate
CID 7147965
[2-oxo-2-(4-piperidin-1-ylanilino)ethyl] 3-(3-methylphenoxy)propanoate
CID 7840372
[2-(naphthalen-1-ylamino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139426
[2-(3-methylanilino)-2-oxoethyl] 4-(3-bromophenoxy)butanoate
CID 7212127
N-(4-chlorophenyl)-3-(3-methylphenoxy)propanamide
CID 7965845
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate
CID 9139420
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-phenoxypropanoate
CID 7841565

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate?
The IUPAC name of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate (CID 9139425) is [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate.
What is the SMILES notation for [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate?
The canonical SMILES for [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate is Cc1cccc(OCCC(=O)OCC(=O)Nc2ccc(F)c(F)c2)c1.
What is the InChIKey of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate?
The InChIKey is IICMMHNYTAINFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F2NO4/c1-12-3-2-4-14(9-12)24-8-7-18(23)25-11-17(22)21-13-5-6-15(19)16(20)10-13/h2-6,9-10H,7-8,11H2,1H3,(H,21,22).
What are the key properties of [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate?
[2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate has a molecular weight of 349.33 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluoroanilino)-2-oxoethyl] 3-(3-methylphenoxy)propanoate is sourced from PubChem (CID 9139425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).