(E)-1-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-1,1-difluoro-4-phenylbut-3-en-2-ol

C24H27F2NO2 — CID 102411933

IUPAC(E)-1-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-1,1-difluoro-4-phenylbut-3-en-2-ol
SMILESC=CCN1c2ccccc2OC1(CCCC)C(F)(F)C(O)/C=C/c1ccccc1
InChIInChI=1S/C24H27F2NO2/c1-3-5-17-23(27(18-4-2)20-13-9-10-14-21(20)29-23)24(25,26)22(28)16-15-19-11-7-6-8-12-19/h4,6-16,22,28H,2-3,5,17-18H2,1H3/b16-15+
InChIKeyQOYGPXCGBCJBLC-FOCLMDBBSA-N
MW399.48 g/mol
LogP5.67
Rot. Bonds9

About (E)-1-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-1,1-difluoro-4-phenylbut-3-en-2-ol

(E)-1-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-1,1-difluoro-4-phenylbut-3-en-2-ol (PubChem CID 102411933) has the molecular formula C24H27F2NO2 and a molecular weight of 399.48 g/mol. Its IUPAC name is (E)-1-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-1,1-difluoro-4-phenylbut-3-en-2-ol.

Molecular Properties

Compound Name(E)-1-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-1,1-difluoro-4-phenylbut-3-en-2-ol
PubChem CID102411933
Molecular FormulaC24H27F2NO2
Molecular Weight399.48 g/mol
Exact Mass399.20
IUPAC Name(E)-1-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-1,1-difluoro-4-phenylbut-3-en-2-ol
SMILESC=CCN1c2ccccc2OC1(CCCC)C(F)(F)C(O)/C=C/c1ccccc1
InChIInChI=1S/C24H27F2NO2/c1-3-5-17-23(27(18-4-2)20-13-9-10-14-21(20)29-23)24(25,26)22(28)16-15-19-11-7-6-8-12-19/h4,6-16,22,28H,2-3,5,17-18H2,1H3/b16-15+
InChIKeyQOYGPXCGBCJBLC-FOCLMDBBSA-N
XLogP5.67
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.48
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-1,1-difluoro-4-phenylbut-3-en-2-ol?
The IUPAC name of (E)-1-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-1,1-difluoro-4-phenylbut-3-en-2-ol (CID 102411933) is (E)-1-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-1,1-difluoro-4-phenylbut-3-en-2-ol.
What is the SMILES notation for (E)-1-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-1,1-difluoro-4-phenylbut-3-en-2-ol?
The canonical SMILES for (E)-1-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-1,1-difluoro-4-phenylbut-3-en-2-ol is C=CCN1c2ccccc2OC1(CCCC)C(F)(F)C(O)/C=C/c1ccccc1.
What is the InChIKey of (E)-1-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-1,1-difluoro-4-phenylbut-3-en-2-ol?
The InChIKey is QOYGPXCGBCJBLC-FOCLMDBBSA-N. The full InChI is InChI=1S/C24H27F2NO2/c1-3-5-17-23(27(18-4-2)20-13-9-10-14-21(20)29-23)24(25,26)22(28)16-15-19-11-7-6-8-12-19/h4,6-16,22,28H,2-3,5,17-18H2,1H3/b16-15+.
What are the key properties of (E)-1-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-1,1-difluoro-4-phenylbut-3-en-2-ol?
(E)-1-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-1,1-difluoro-4-phenylbut-3-en-2-ol has a molecular weight of 399.48 g/mol, XLogP of 5.67, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-butyl-3-prop-2-enyl-1,3-benzoxazol-2-yl)-1,1-difluoro-4-phenylbut-3-en-2-ol is sourced from PubChem (CID 102411933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).