ethyl 3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoate

C24H24FNO3 — CID 75092145

IUPACethyl 3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoate
SMILESCCOC(=O)CC(Nc1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H24FNO3/c1-2-28-24(27)16-23(26-21-12-10-20(25)11-13-21)19-8-14-22(15-9-19)29-17-18-6-4-3-5-7-18/h3-15,23,26H,2,16-17H2,1H3
InChIKeyXQLYXFNQCDDKCI-UHFFFAOYSA-N
MW393.46 g/mol
LogP5.51
Rot. Bonds9

About ethyl 3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoate

ethyl 3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoate (PubChem CID 75092145) has the molecular formula C24H24FNO3 and a molecular weight of 393.46 g/mol. Its IUPAC name is ethyl 3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoate
PubChem CID75092145
Molecular FormulaC24H24FNO3
Molecular Weight393.46 g/mol
Exact Mass393.17
IUPAC Nameethyl 3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoate
SMILESCCOC(=O)CC(Nc1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C24H24FNO3/c1-2-28-24(27)16-23(26-21-12-10-20(25)11-13-21)19-8-14-22(15-9-19)29-17-18-6-4-3-5-7-18/h3-15,23,26H,2,16-17H2,1H3
InChIKeyXQLYXFNQCDDKCI-UHFFFAOYSA-N
XLogP5.51
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.46
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoate?
The IUPAC name of ethyl 3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoate (CID 75092145) is ethyl 3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoate.
What is the SMILES notation for ethyl 3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoate?
The canonical SMILES for ethyl 3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoate is CCOC(=O)CC(Nc1ccc(F)cc1)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of ethyl 3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoate?
The InChIKey is XQLYXFNQCDDKCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FNO3/c1-2-28-24(27)16-23(26-21-12-10-20(25)11-13-21)19-8-14-22(15-9-19)29-17-18-6-4-3-5-7-18/h3-15,23,26H,2,16-17H2,1H3.
What are the key properties of ethyl 3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoate?
ethyl 3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoate has a molecular weight of 393.46 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-fluoroanilino)-3-(4-phenylmethoxyphenyl)propanoate is sourced from PubChem (CID 75092145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).