(E)-8-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]oct-3-en-2-one

C31H32N2O2 — CID 158067412

IUPAC(E)-8-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]oct-3-en-2-one
SMILESCC/C(=C(/c1ccc(OCCCC/C=C/C(C)=O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1
InChIInChI=1S/C31H32N2O2/c1-3-29(24-12-8-6-9-13-24)31(26-16-19-30-27(21-26)22-32-33-30)25-14-17-28(18-15-25)35-20-10-5-4-7-11-23(2)34/h6-9,11-19,21-22H,3-5,10,20H2,1-2H3,(H,32,33)/b11-7+,31-29+
InChIKeyWJSDTTHYEYFAOY-OEHMVMSISA-N
MW464.61 g/mol
LogP7.63
Rot. Bonds11

About (E)-8-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]oct-3-en-2-one

(E)-8-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]oct-3-en-2-one (PubChem CID 158067412) has the molecular formula C31H32N2O2 and a molecular weight of 464.61 g/mol. Its IUPAC name is (E)-8-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]oct-3-en-2-one.

Molecular Properties

Compound Name(E)-8-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]oct-3-en-2-one
PubChem CID158067412
Molecular FormulaC31H32N2O2
Molecular Weight464.61 g/mol
Exact Mass464.25
IUPAC Name(E)-8-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]oct-3-en-2-one
SMILESCC/C(=C(/c1ccc(OCCCC/C=C/C(C)=O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1
InChIInChI=1S/C31H32N2O2/c1-3-29(24-12-8-6-9-13-24)31(26-16-19-30-27(21-26)22-32-33-30)25-14-17-28(18-15-25)35-20-10-5-4-7-11-23(2)34/h6-9,11-19,21-22H,3-5,10,20H2,1-2H3,(H,32,33)/b11-7+,31-29+
InChIKeyWJSDTTHYEYFAOY-OEHMVMSISA-N
XLogP7.63
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.61
LogP ≤ 57.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-but-3-ynyl-7-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]-N-methylhept-2-enamide
CID 158379723
(E)-N,N-dimethyl-7-[4-[(E)-2-phenyl-1-(1H-pyrazolo[4,5-b]pyridin-5-yl)but-1-enyl]phenoxy]hept-2-enamide
CID 159991938
(E)-3-[4-[(E)-2-[4-(2-hydroxyethoxy)phenyl]-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66802597
(E)-7-[4-[(E)-2-cyclobutyl-1-(1H-indazol-5-yl)-2-phenylethenyl]phenoxy]-N,N-dimethylhept-2-enamide
CID 158658674
3-[4-[2-(3-butoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793350
3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793317
3-[4-[(Z)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoic acid
CID 66793318
4-[(Z)-1-(4-butoxyphenyl)-2-(1H-indazol-5-yl)but-1-enyl]phenol
CID 149496652
5-[(Z)-1-(3-methoxyphenyl)-2-phenylbut-1-enyl]-1H-indazole
CID 141327784
ethyl (E)-3-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenyl]prop-2-enoate
CID 66794771
3-[4-[(E)-1-(1H-indazol-5-yl)-2-(4-methoxyphenyl)but-1-enyl]phenyl]prop-2-enoic acid
CID 66793245
[2-[(E)-2-(4-hexoxyphenyl)-1-(1H-indazol-5-yl)but-1-enyl]phenyl] prop-2-enoate
CID 174699348

Frequently Asked Questions

What is the IUPAC name of (E)-8-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]oct-3-en-2-one?
The IUPAC name of (E)-8-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]oct-3-en-2-one (CID 158067412) is (E)-8-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]oct-3-en-2-one.
What is the SMILES notation for (E)-8-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]oct-3-en-2-one?
The canonical SMILES for (E)-8-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]oct-3-en-2-one is CC/C(=C(/c1ccc(OCCCC/C=C/C(C)=O)cc1)c1ccc2[nH]ncc2c1)c1ccccc1.
What is the InChIKey of (E)-8-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]oct-3-en-2-one?
The InChIKey is WJSDTTHYEYFAOY-OEHMVMSISA-N. The full InChI is InChI=1S/C31H32N2O2/c1-3-29(24-12-8-6-9-13-24)31(26-16-19-30-27(21-26)22-32-33-30)25-14-17-28(18-15-25)35-20-10-5-4-7-11-23(2)34/h6-9,11-19,21-22H,3-5,10,20H2,1-2H3,(H,32,33)/b11-7+,31-29+.
What are the key properties of (E)-8-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]oct-3-en-2-one?
(E)-8-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]oct-3-en-2-one has a molecular weight of 464.61 g/mol, XLogP of 7.63, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-8-[4-[(E)-1-(1H-indazol-5-yl)-2-phenylbut-1-enyl]phenoxy]oct-3-en-2-one is sourced from PubChem (CID 158067412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).