(2S,3E)-2-(4-fluorophenyl)-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-ol

C15H18FNO — CID 166982823

IUPAC(2S,3E)-2-(4-fluorophenyl)-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-ol
SMILESC=C/C(=C\N=C(C)C)[C@@](C)(O)c1ccc(F)cc1
InChIInChI=1S/C15H18FNO/c1-5-12(10-17-11(2)3)15(4,18)13-6-8-14(16)9-7-13/h5-10,18H,1H2,2-4H3/b12-10+/t15-/m1/s1
InChIKeyJHBVWFRWMSXRPY-HBIYDYFMSA-N
MW247.31 g/mol
LogP3.58
Rot. Bonds4

About (2S,3E)-2-(4-fluorophenyl)-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-ol

(2S,3E)-2-(4-fluorophenyl)-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-ol (PubChem CID 166982823) has the molecular formula C15H18FNO and a molecular weight of 247.31 g/mol. Its IUPAC name is (2S,3E)-2-(4-fluorophenyl)-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-ol.

Molecular Properties

Compound Name(2S,3E)-2-(4-fluorophenyl)-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-ol
PubChem CID166982823
Molecular FormulaC15H18FNO
Molecular Weight247.31 g/mol
Exact Mass247.14
IUPAC Name(2S,3E)-2-(4-fluorophenyl)-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-ol
SMILESC=C/C(=C\N=C(C)C)[C@@](C)(O)c1ccc(F)cc1
InChIInChI=1S/C15H18FNO/c1-5-12(10-17-11(2)3)15(4,18)13-6-8-14(16)9-7-13/h5-10,18H,1H2,2-4H3/b12-10+/t15-/m1/s1
InChIKeyJHBVWFRWMSXRPY-HBIYDYFMSA-N
XLogP3.58
TPSA32.59 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.31
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3E)-2-(4-fluorophenyl)-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-ol?
The IUPAC name of (2S,3E)-2-(4-fluorophenyl)-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-ol (CID 166982823) is (2S,3E)-2-(4-fluorophenyl)-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-ol.
What is the SMILES notation for (2S,3E)-2-(4-fluorophenyl)-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-ol?
The canonical SMILES for (2S,3E)-2-(4-fluorophenyl)-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-ol is C=C/C(=C\N=C(C)C)[C@@](C)(O)c1ccc(F)cc1.
What is the InChIKey of (2S,3E)-2-(4-fluorophenyl)-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-ol?
The InChIKey is JHBVWFRWMSXRPY-HBIYDYFMSA-N. The full InChI is InChI=1S/C15H18FNO/c1-5-12(10-17-11(2)3)15(4,18)13-6-8-14(16)9-7-13/h5-10,18H,1H2,2-4H3/b12-10+/t15-/m1/s1.
What are the key properties of (2S,3E)-2-(4-fluorophenyl)-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-ol?
(2S,3E)-2-(4-fluorophenyl)-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-ol has a molecular weight of 247.31 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3E)-2-(4-fluorophenyl)-3-[(propan-2-ylideneamino)methylidene]pent-4-en-2-ol is sourced from PubChem (CID 166982823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).