ethyl 3-[2-(2-fluorophenoxy)butanoylamino]-4-methylbenzoate

C20H22FNO4 — CID 132654115

IUPACethyl 3-[2-(2-fluorophenoxy)butanoylamino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=O)C(CC)Oc2ccccc2F)c1
InChIInChI=1S/C20H22FNO4/c1-4-17(26-18-9-7-6-8-15(18)21)19(23)22-16-12-14(11-10-13(16)3)20(24)25-5-2/h6-12,17H,4-5H2,1-3H3,(H,22,23)
InChIKeyKDHOCWBCYAVSMZ-UHFFFAOYSA-N
MW359.40 g/mol
LogP4.11
Rot. Bonds7

About ethyl 3-[2-(2-fluorophenoxy)butanoylamino]-4-methylbenzoate

ethyl 3-[2-(2-fluorophenoxy)butanoylamino]-4-methylbenzoate (PubChem CID 132654115) has the molecular formula C20H22FNO4 and a molecular weight of 359.40 g/mol. Its IUPAC name is ethyl 3-[2-(2-fluorophenoxy)butanoylamino]-4-methylbenzoate.

Molecular Properties

Compound Nameethyl 3-[2-(2-fluorophenoxy)butanoylamino]-4-methylbenzoate
PubChem CID132654115
Molecular FormulaC20H22FNO4
Molecular Weight359.40 g/mol
Exact Mass359.15
IUPAC Nameethyl 3-[2-(2-fluorophenoxy)butanoylamino]-4-methylbenzoate
SMILESCCOC(=O)c1ccc(C)c(NC(=O)C(CC)Oc2ccccc2F)c1
InChIInChI=1S/C20H22FNO4/c1-4-17(26-18-9-7-6-8-15(18)21)19(23)22-16-12-14(11-10-13(16)3)20(24)25-5-2/h6-12,17H,4-5H2,1-3H3,(H,22,23)
InChIKeyKDHOCWBCYAVSMZ-UHFFFAOYSA-N
XLogP4.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(5-chloro-2-methylphenyl)-2-(2-fluorophenoxy)butanamide
CID 9173655
methyl 4-methyl-3-[2-(2-methylphenoxy)butanoylamino]benzoate
CID 43916305
ethyl 3-methyl-4-[[(2S)-2-naphthalen-1-yloxybutanoyl]amino]benzoate
CID 28634266
N-(4-chloro-2-methylphenyl)-2-(2-fluorophenoxy)butanamide
CID 78843004
ethyl 3-[[(2S)-2-(2-ethylphenoxy)propanoyl]amino]-4-methylbenzoate
CID 92646434
ethyl 4-[[(2S)-2-(2,5-dimethylphenoxy)butanoyl]amino]-3-methylbenzoate
CID 28569462
(2R)-N-(2,6-dimethylphenyl)-2-(2-fluorophenoxy)butanamide
CID 40746709
(2S)-2-(2-fluorophenoxy)-N-(2-propan-2-ylphenyl)butanamide
CID 9181809
ethyl 3-[[(2S)-2-(2,3-dimethylphenoxy)propanoyl]amino]-4-methylbenzoate
CID 30397857
ethyl 3-methyl-4-(2-naphthalen-2-yloxybutanoylamino)benzoate
CID 46771780
N-(4-ethylphenyl)-2-(2-fluorophenoxy)butanamide
CID 53286461
(2R)-N-(4-acetamidophenyl)-2-(2-fluorophenoxy)butanamide
CID 9180312

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[2-(2-fluorophenoxy)butanoylamino]-4-methylbenzoate?
The IUPAC name of ethyl 3-[2-(2-fluorophenoxy)butanoylamino]-4-methylbenzoate (CID 132654115) is ethyl 3-[2-(2-fluorophenoxy)butanoylamino]-4-methylbenzoate.
What is the SMILES notation for ethyl 3-[2-(2-fluorophenoxy)butanoylamino]-4-methylbenzoate?
The canonical SMILES for ethyl 3-[2-(2-fluorophenoxy)butanoylamino]-4-methylbenzoate is CCOC(=O)c1ccc(C)c(NC(=O)C(CC)Oc2ccccc2F)c1.
What is the InChIKey of ethyl 3-[2-(2-fluorophenoxy)butanoylamino]-4-methylbenzoate?
The InChIKey is KDHOCWBCYAVSMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO4/c1-4-17(26-18-9-7-6-8-15(18)21)19(23)22-16-12-14(11-10-13(16)3)20(24)25-5-2/h6-12,17H,4-5H2,1-3H3,(H,22,23).
What are the key properties of ethyl 3-[2-(2-fluorophenoxy)butanoylamino]-4-methylbenzoate?
ethyl 3-[2-(2-fluorophenoxy)butanoylamino]-4-methylbenzoate has a molecular weight of 359.40 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[2-(2-fluorophenoxy)butanoylamino]-4-methylbenzoate is sourced from PubChem (CID 132654115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).