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

C31H36ClF2NO3 — CID 126727908

IUPAC3-[4-[2-[4-[4-(2-chloro-4-ethylphenyl)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(Cl)c1
InChIInChI=1S/C31H36ClF2NO3/c1-4-22-7-11-26(27(32)19-22)31(14-17-37-18-15-31)38-29-12-10-25(20-28(29)33)35-16-13-23-5-8-24(9-6-23)30(3,34)21(2)36/h5-12,19-21,35-36H,4,13-18H2,1-3H3
InChIKeyPWVKNAFZFGLUME-UHFFFAOYSA-N
MW544.08 g/mol
LogP7.35
Rot. Bonds10

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

3-[4-[2-[4-[4-(2-chloro-4-ethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol (PubChem CID 126727908) has the molecular formula C31H36ClF2NO3 and a molecular weight of 544.08 g/mol. Its IUPAC name is 3-[4-[2-[4-[4-(2-chloro-4-ethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol.

Molecular Properties

Compound Name3-[4-[2-[4-[4-(2-chloro-4-ethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol
PubChem CID126727908
Molecular FormulaC31H36ClF2NO3
Molecular Weight544.08 g/mol
Exact Mass543.24
IUPAC Name3-[4-[2-[4-[4-(2-chloro-4-ethylphenyl)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(Cl)c1
InChIInChI=1S/C31H36ClF2NO3/c1-4-22-7-11-26(27(32)19-22)31(14-17-37-18-15-31)38-29-12-10-25(20-28(29)33)35-16-13-23-5-8-24(9-6-23)30(3,34)21(2)36/h5-12,19-21,35-36H,4,13-18H2,1-3H3
InChIKeyPWVKNAFZFGLUME-UHFFFAOYSA-N
XLogP7.35
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.08
LogP ≤ 57.35
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-chloro-4-ethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol?
The IUPAC name of 3-[4-[2-[4-[4-(2-chloro-4-ethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol (CID 126727908) is 3-[4-[2-[4-[4-(2-chloro-4-ethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol.
What is the SMILES notation for 3-[4-[2-[4-[4-(2-chloro-4-ethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol?
The canonical SMILES for 3-[4-[2-[4-[4-(2-chloro-4-ethylphenyl)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(Cl)c1.
What is the InChIKey of 3-[4-[2-[4-[4-(2-chloro-4-ethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol?
The InChIKey is PWVKNAFZFGLUME-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36ClF2NO3/c1-4-22-7-11-26(27(32)19-22)31(14-17-37-18-15-31)38-29-12-10-25(20-28(29)33)35-16-13-23-5-8-24(9-6-23)30(3,34)21(2)36/h5-12,19-21,35-36H,4,13-18H2,1-3H3.
What are the key properties of 3-[4-[2-[4-[4-(2-chloro-4-ethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol?
3-[4-[2-[4-[4-(2-chloro-4-ethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol has a molecular weight of 544.08 g/mol, XLogP of 7.35, 10 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-chloro-4-ethylphenyl)oxan-4-yl]oxy-3-fluoroanilino]ethyl]phenyl]-3-fluorobutan-2-ol is sourced from PubChem (CID 126727908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).