2-[[3-[4-(4-ethylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid

C23H28FNO3 — CID 90182787

IUPAC2-[[3-[4-(4-ethylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid
SMILESCCC1CCC(Oc2ccc(-c3cccc(CNCC(=O)O)c3F)cc2)CC1
InChIInChI=1S/C23H28FNO3/c1-2-16-6-10-19(11-7-16)28-20-12-8-17(9-13-20)21-5-3-4-18(23(21)24)14-25-15-22(26)27/h3-5,8-9,12-13,16,19,25H,2,6-7,10-11,14-15H2,1H3,(H,26,27)
InChIKeyVIMDFFMCOXEBPX-UHFFFAOYSA-N
MW385.48 g/mol
LogP5.01
Rot. Bonds8

About 2-[[3-[4-(4-ethylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid

2-[[3-[4-(4-ethylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid (PubChem CID 90182787) has the molecular formula C23H28FNO3 and a molecular weight of 385.48 g/mol. Its IUPAC name is 2-[[3-[4-(4-ethylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-[4-(4-ethylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid
PubChem CID90182787
Molecular FormulaC23H28FNO3
Molecular Weight385.48 g/mol
Exact Mass385.21
IUPAC Name2-[[3-[4-(4-ethylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid
SMILESCCC1CCC(Oc2ccc(-c3cccc(CNCC(=O)O)c3F)cc2)CC1
InChIInChI=1S/C23H28FNO3/c1-2-16-6-10-19(11-7-16)28-20-12-8-17(9-13-20)21-5-3-4-18(23(21)24)14-25-15-22(26)27/h3-5,8-9,12-13,16,19,25H,2,6-7,10-11,14-15H2,1H3,(H,26,27)
InChIKeyVIMDFFMCOXEBPX-UHFFFAOYSA-N
XLogP5.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.48
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[4-(4-ethylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid?
The IUPAC name of 2-[[3-[4-(4-ethylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid (CID 90182787) is 2-[[3-[4-(4-ethylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid.
What is the SMILES notation for 2-[[3-[4-(4-ethylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid?
The canonical SMILES for 2-[[3-[4-(4-ethylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid is CCC1CCC(Oc2ccc(-c3cccc(CNCC(=O)O)c3F)cc2)CC1.
What is the InChIKey of 2-[[3-[4-(4-ethylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid?
The InChIKey is VIMDFFMCOXEBPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28FNO3/c1-2-16-6-10-19(11-7-16)28-20-12-8-17(9-13-20)21-5-3-4-18(23(21)24)14-25-15-22(26)27/h3-5,8-9,12-13,16,19,25H,2,6-7,10-11,14-15H2,1H3,(H,26,27).
What are the key properties of 2-[[3-[4-(4-ethylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid?
2-[[3-[4-(4-ethylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid has a molecular weight of 385.48 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[4-(4-ethylcyclohexyl)oxyphenyl]-2-fluorophenyl]methylamino]acetic acid is sourced from PubChem (CID 90182787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).