ethyl 2-cyclohexyl-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate

C23H28FNO3 — CID 166446795

IUPACethyl 2-cyclohexyl-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate
SMILESCCOC(=O)C(Nc1ccc(OC)cc1)(c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C23H28FNO3/c1-3-28-22(26)23(17-7-5-4-6-8-17,18-9-11-19(24)12-10-18)25-20-13-15-21(27-2)16-14-20/h9-17,25H,3-8H2,1-2H3
InChIKeyXGBCMYPYVYGIRM-UHFFFAOYSA-N
MW385.48 g/mol
LogP5.29
Rot. Bonds7

About ethyl 2-cyclohexyl-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate

ethyl 2-cyclohexyl-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate (PubChem CID 166446795) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is ethyl 2-cyclohexyl-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate.

Molecular Properties

Compound Nameethyl 2-cyclohexyl-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate
PubChem CID166446795
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Nameethyl 2-cyclohexyl-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate
SMILESCCOC(=O)C(Nc1ccc(OC)cc1)(c1ccc(F)cc1)C1CCCCC1
InChIInChI=1S/C23H28FNO3/c1-3-28-22(26)23(17-7-5-4-6-8-17,18-9-11-19(24)12-10-18)25-20-13-15-21(27-2)16-14-20/h9-17,25H,3-8H2,1-2H3
InChIKeyXGBCMYPYVYGIRM-UHFFFAOYSA-N
XLogP5.29
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.48
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyclohexyl-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate?
The IUPAC name of ethyl 2-cyclohexyl-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate (CID 166446795) is ethyl 2-cyclohexyl-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate.
What is the SMILES notation for ethyl 2-cyclohexyl-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate?
The canonical SMILES for ethyl 2-cyclohexyl-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate is CCOC(=O)C(Nc1ccc(OC)cc1)(c1ccc(F)cc1)C1CCCCC1.
What is the InChIKey of ethyl 2-cyclohexyl-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate?
The InChIKey is XGBCMYPYVYGIRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3/c1-3-28-22(26)23(17-7-5-4-6-8-17,18-9-11-19(24)12-10-18)25-20-13-15-21(27-2)16-14-20/h9-17,25H,3-8H2,1-2H3.
What are the key properties of ethyl 2-cyclohexyl-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate?
ethyl 2-cyclohexyl-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate has a molecular weight of 385.48 g/mol, XLogP of 5.29, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyclohexyl-2-(4-fluorophenyl)-2-(4-methoxyanilino)acetate is sourced from PubChem (CID 166446795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).