4-[4-(3-cyclobutyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid

C26H30FNO5 — CID 169291928

IUPAC4-[4-(3-cyclobutyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid
SMILESO=C(O)C1(Nc2ccc(-c3cccc(OC4CCC4)c3F)c(COC3CC3)c2)CCOCC1
InChIInChI=1S/C26H30FNO5/c27-24-22(5-2-6-23(24)33-20-3-1-4-20)21-10-7-18(15-17(21)16-32-19-8-9-19)28-26(25(29)30)11-13-31-14-12-26/h2,5-7,10,15,19-20,28H,1,3-4,8-9,11-14,16H2,(H,29,30)
InChIKeyVMMHOMPFSMZRMU-UHFFFAOYSA-N
MW455.53 g/mol
LogP5.15
Rot. Bonds9

About 4-[4-(3-cyclobutyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid

4-[4-(3-cyclobutyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid (PubChem CID 169291928) has the molecular formula C26H30FNO5 and a molecular weight of 455.53 g/mol. Its IUPAC name is 4-[4-(3-cyclobutyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[4-(3-cyclobutyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid
PubChem CID169291928
Molecular FormulaC26H30FNO5
Molecular Weight455.53 g/mol
Exact Mass455.21
IUPAC Name4-[4-(3-cyclobutyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid
SMILESO=C(O)C1(Nc2ccc(-c3cccc(OC4CCC4)c3F)c(COC3CC3)c2)CCOCC1
InChIInChI=1S/C26H30FNO5/c27-24-22(5-2-6-23(24)33-20-3-1-4-20)21-10-7-18(15-17(21)16-32-19-8-9-19)28-26(25(29)30)11-13-31-14-12-26/h2,5-7,10,15,19-20,28H,1,3-4,8-9,11-14,16H2,(H,29,30)
InChIKeyVMMHOMPFSMZRMU-UHFFFAOYSA-N
XLogP5.15
TPSA77.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-cyclobutyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid?
The IUPAC name of 4-[4-(3-cyclobutyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid (CID 169291928) is 4-[4-(3-cyclobutyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[4-(3-cyclobutyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid?
The canonical SMILES for 4-[4-(3-cyclobutyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid is O=C(O)C1(Nc2ccc(-c3cccc(OC4CCC4)c3F)c(COC3CC3)c2)CCOCC1.
What is the InChIKey of 4-[4-(3-cyclobutyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid?
The InChIKey is VMMHOMPFSMZRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30FNO5/c27-24-22(5-2-6-23(24)33-20-3-1-4-20)21-10-7-18(15-17(21)16-32-19-8-9-19)28-26(25(29)30)11-13-31-14-12-26/h2,5-7,10,15,19-20,28H,1,3-4,8-9,11-14,16H2,(H,29,30).
What are the key properties of 4-[4-(3-cyclobutyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid?
4-[4-(3-cyclobutyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid has a molecular weight of 455.53 g/mol, XLogP of 5.15, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-cyclobutyloxy-2-fluorophenyl)-3-(cyclopropyloxymethyl)anilino]oxane-4-carboxylic acid is sourced from PubChem (CID 169291928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).