3-[4-[2-[4-[4-(2,4-diethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol

C33H41F2NO3 — CID 145279889

IUPAC3-[4-[2-[4-[4-(2,4-diethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol
SMILESCCc1ccc(C2(Oc3ccc(NCCc4ccc(C(C)(F)C(C)O)cc4)cc3F)CCOCC2)c(CC)c1
InChIInChI=1S/C33H41F2NO3/c1-5-24-9-13-29(26(6-2)21-24)33(16-19-38-20-17-33)39-31-14-12-28(22-30(31)34)36-18-15-25-7-10-27(11-8-25)32(4,35)23(3)37/h7-14,21-23,36-37H,5-6,15-20H2,1-4H3
InChIKeyMAWIFGBLKRWLRL-UHFFFAOYSA-N
MW537.69 g/mol
LogP7.26
Rot. Bonds11

About 3-[4-[2-[4-[4-(2,4-diethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol

3-[4-[2-[4-[4-(2,4-diethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol (PubChem CID 145279889) has the molecular formula C33H41F2NO3 and a molecular weight of 537.69 g/mol. Its IUPAC name is 3-[4-[2-[4-[4-(2,4-diethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol.

Molecular Properties

Compound Name3-[4-[2-[4-[4-(2,4-diethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol
PubChem CID145279889
Molecular FormulaC33H41F2NO3
Molecular Weight537.69 g/mol
Exact Mass537.31
IUPAC Name3-[4-[2-[4-[4-(2,4-diethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol
SMILESCCc1ccc(C2(Oc3ccc(NCCc4ccc(C(C)(F)C(C)O)cc4)cc3F)CCOCC2)c(CC)c1
InChIInChI=1S/C33H41F2NO3/c1-5-24-9-13-29(26(6-2)21-24)33(16-19-38-20-17-33)39-31-14-12-28(22-30(31)34)36-18-15-25-7-10-27(11-8-25)32(4,35)23(3)37/h7-14,21-23,36-37H,5-6,15-20H2,1-4H3
InChIKeyMAWIFGBLKRWLRL-UHFFFAOYSA-N
XLogP7.26
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.69
LogP ≤ 57.26
H-Bond Donors ≤ 52
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 3-[4-[2-[4-[4-(2,4-diethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol?
The IUPAC name of 3-[4-[2-[4-[4-(2,4-diethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol (CID 145279889) is 3-[4-[2-[4-[4-(2,4-diethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol.
What is the SMILES notation for 3-[4-[2-[4-[4-(2,4-diethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol?
The canonical SMILES for 3-[4-[2-[4-[4-(2,4-diethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol is CCc1ccc(C2(Oc3ccc(NCCc4ccc(C(C)(F)C(C)O)cc4)cc3F)CCOCC2)c(CC)c1.
What is the InChIKey of 3-[4-[2-[4-[4-(2,4-diethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol?
The InChIKey is MAWIFGBLKRWLRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41F2NO3/c1-5-24-9-13-29(26(6-2)21-24)33(16-19-38-20-17-33)39-31-14-12-28(22-30(31)34)36-18-15-25-7-10-27(11-8-25)32(4,35)23(3)37/h7-14,21-23,36-37H,5-6,15-20H2,1-4H3.
What are the key properties of 3-[4-[2-[4-[4-(2,4-diethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol?
3-[4-[2-[4-[4-(2,4-diethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol has a molecular weight of 537.69 g/mol, XLogP of 7.26, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[4-[4-(2,4-diethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol is sourced from PubChem (CID 145279889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).