(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-[1'-(2-methylpropanoyl)spiro[3H-2-benzofuran-1,3'-azetidine]-5-yl]but-2-en-1-one

C24H19Cl2F4NO3 — CID 118252748

IUPAC(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-[1'-(2-methylpropanoyl)spiro[3H-2-benzofuran-1,3'-azetidine]-5-yl]but-2-en-1-one
SMILESCC(C)C(=O)N1CC2(C1)OCc1cc(C(=O)/C=C(\c3cc(Cl)c(F)c(Cl)c3)C(F)(F)F)ccc12
InChIInChI=1S/C24H19Cl2F4NO3/c1-12(2)22(33)31-10-23(11-31)16-4-3-13(5-15(16)9-34-23)20(32)8-17(24(28,29)30)14-6-18(25)21(27)19(26)7-14/h3-8,12H,9-11H2,1-2H3/b17-8+
InChIKeyFFWLVLGVRVPNNS-CAOOACKPSA-N
MW516.32 g/mol
LogP6.18
Rot. Bonds4

About (E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-[1'-(2-methylpropanoyl)spiro[3H-2-benzofuran-1,3'-azetidine]-5-yl]but-2-en-1-one

(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-[1'-(2-methylpropanoyl)spiro[3H-2-benzofuran-1,3'-azetidine]-5-yl]but-2-en-1-one (PubChem CID 118252748) has the molecular formula C24H19Cl2F4NO3 and a molecular weight of 516.32 g/mol. Its IUPAC name is (E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-[1'-(2-methylpropanoyl)spiro[3H-2-benzofuran-1,3'-azetidine]-5-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-[1'-(2-methylpropanoyl)spiro[3H-2-benzofuran-1,3'-azetidine]-5-yl]but-2-en-1-one
PubChem CID118252748
Molecular FormulaC24H19Cl2F4NO3
Molecular Weight516.32 g/mol
Exact Mass515.07
IUPAC Name(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-[1'-(2-methylpropanoyl)spiro[3H-2-benzofuran-1,3'-azetidine]-5-yl]but-2-en-1-one
SMILESCC(C)C(=O)N1CC2(C1)OCc1cc(C(=O)/C=C(\c3cc(Cl)c(F)c(Cl)c3)C(F)(F)F)ccc12
InChIInChI=1S/C24H19Cl2F4NO3/c1-12(2)22(33)31-10-23(11-31)16-4-3-13(5-15(16)9-34-23)20(32)8-17(24(28,29)30)14-6-18(25)21(27)19(26)7-14/h3-8,12H,9-11H2,1-2H3/b17-8+
InChIKeyFFWLVLGVRVPNNS-CAOOACKPSA-N
XLogP6.18
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.32
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-[1'-(2-methylpropanoyl)spiro[3H-2-benzofuran-1,3'-azetidine]-5-yl]but-2-en-1-one?
The IUPAC name of (E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-[1'-(2-methylpropanoyl)spiro[3H-2-benzofuran-1,3'-azetidine]-5-yl]but-2-en-1-one (CID 118252748) is (E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-[1'-(2-methylpropanoyl)spiro[3H-2-benzofuran-1,3'-azetidine]-5-yl]but-2-en-1-one.
What is the SMILES notation for (E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-[1'-(2-methylpropanoyl)spiro[3H-2-benzofuran-1,3'-azetidine]-5-yl]but-2-en-1-one?
The canonical SMILES for (E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-[1'-(2-methylpropanoyl)spiro[3H-2-benzofuran-1,3'-azetidine]-5-yl]but-2-en-1-one is CC(C)C(=O)N1CC2(C1)OCc1cc(C(=O)/C=C(\c3cc(Cl)c(F)c(Cl)c3)C(F)(F)F)ccc12.
What is the InChIKey of (E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-[1'-(2-methylpropanoyl)spiro[3H-2-benzofuran-1,3'-azetidine]-5-yl]but-2-en-1-one?
The InChIKey is FFWLVLGVRVPNNS-CAOOACKPSA-N. The full InChI is InChI=1S/C24H19Cl2F4NO3/c1-12(2)22(33)31-10-23(11-31)16-4-3-13(5-15(16)9-34-23)20(32)8-17(24(28,29)30)14-6-18(25)21(27)19(26)7-14/h3-8,12H,9-11H2,1-2H3/b17-8+.
What are the key properties of (E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-[1'-(2-methylpropanoyl)spiro[3H-2-benzofuran-1,3'-azetidine]-5-yl]but-2-en-1-one?
(E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-[1'-(2-methylpropanoyl)spiro[3H-2-benzofuran-1,3'-azetidine]-5-yl]but-2-en-1-one has a molecular weight of 516.32 g/mol, XLogP of 6.18, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dichloro-4-fluorophenyl)-4,4,4-trifluoro-1-[1'-(2-methylpropanoyl)spiro[3H-2-benzofuran-1,3'-azetidine]-5-yl]but-2-en-1-one is sourced from PubChem (CID 118252748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).