(E)-1-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]pent-1-en-3-one

C30H27FN2O — CID 161309359

IUPAC(E)-1-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]pent-1-en-3-one
SMILESCCC(=O)/C=C/c1ccc(/C(=C(\c2ccccc2)C2CCC2)c2ccc3n[nH]c(F)c3c2)cc1
InChIInChI=1S/C30H27FN2O/c1-2-25(34)17-13-20-11-14-23(15-12-20)29(24-16-18-27-26(19-24)30(31)33-32-27)28(22-9-6-10-22)21-7-4-3-5-8-21/h3-5,7-8,11-19,22H,2,6,9-10H2,1H3,(H,32,33)/b17-13+,29-28-
InChIKeyVIRICUSUJNQIMH-CFEWSEOGSA-N
MW450.56 g/mol
LogP7.45
Rot. Bonds7

About (E)-1-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]pent-1-en-3-one

(E)-1-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]pent-1-en-3-one (PubChem CID 161309359) has the molecular formula C30H27FN2O and a molecular weight of 450.56 g/mol. Its IUPAC name is (E)-1-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]pent-1-en-3-one
PubChem CID161309359
Molecular FormulaC30H27FN2O
Molecular Weight450.56 g/mol
Exact Mass450.21
IUPAC Name(E)-1-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]pent-1-en-3-one
SMILESCCC(=O)/C=C/c1ccc(/C(=C(\c2ccccc2)C2CCC2)c2ccc3n[nH]c(F)c3c2)cc1
InChIInChI=1S/C30H27FN2O/c1-2-25(34)17-13-20-11-14-23(15-12-20)29(24-16-18-27-26(19-24)30(31)33-32-27)28(22-9-6-10-22)21-7-4-3-5-8-21/h3-5,7-8,11-19,22H,2,6,9-10H2,1H3,(H,32,33)/b17-13+,29-28-
InChIKeyVIRICUSUJNQIMH-CFEWSEOGSA-N
XLogP7.45
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.56
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]pent-1-en-3-one?
The IUPAC name of (E)-1-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]pent-1-en-3-one (CID 161309359) is (E)-1-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]pent-1-en-3-one.
What is the SMILES notation for (E)-1-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]pent-1-en-3-one?
The canonical SMILES for (E)-1-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]pent-1-en-3-one is CCC(=O)/C=C/c1ccc(/C(=C(\c2ccccc2)C2CCC2)c2ccc3n[nH]c(F)c3c2)cc1.
What is the InChIKey of (E)-1-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]pent-1-en-3-one?
The InChIKey is VIRICUSUJNQIMH-CFEWSEOGSA-N. The full InChI is InChI=1S/C30H27FN2O/c1-2-25(34)17-13-20-11-14-23(15-12-20)29(24-16-18-27-26(19-24)30(31)33-32-27)28(22-9-6-10-22)21-7-4-3-5-8-21/h3-5,7-8,11-19,22H,2,6,9-10H2,1H3,(H,32,33)/b17-13+,29-28-.
What are the key properties of (E)-1-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]pent-1-en-3-one?
(E)-1-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]pent-1-en-3-one has a molecular weight of 450.56 g/mol, XLogP of 7.45, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[(E)-2-cyclobutyl-1-(3-fluoro-2H-indazol-5-yl)-2-phenylethenyl]phenyl]pent-1-en-3-one is sourced from PubChem (CID 161309359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).