methyl (Z)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)-2-(4-fluorophenyl)but-2-enoate

C20H21FO4 — CID 175519763

IUPACmethyl (Z)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)-2-(4-fluorophenyl)but-2-enoate
SMILESCOC(=O)/C(=C\CC1COC2(C)C=CC(=O)CC12)c1ccc(F)cc1
InChIInChI=1S/C20H21FO4/c1-20-10-9-16(22)11-18(20)14(12-25-20)5-8-17(19(23)24-2)13-3-6-15(21)7-4-13/h3-4,6-10,14,18H,5,11-12H2,1-2H3/b17-8-
InChIKeyIMCLXRNVYIMZHE-IUXPMGMMSA-N
MW344.38 g/mol
LogP3.32
Rot. Bonds4

About methyl (Z)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)-2-(4-fluorophenyl)but-2-enoate

methyl (Z)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)-2-(4-fluorophenyl)but-2-enoate (PubChem CID 175519763) has the molecular formula C20H21FO4 and a molecular weight of 344.38 g/mol. Its IUPAC name is methyl (Z)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)-2-(4-fluorophenyl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)-2-(4-fluorophenyl)but-2-enoate
PubChem CID175519763
Molecular FormulaC20H21FO4
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Namemethyl (Z)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)-2-(4-fluorophenyl)but-2-enoate
SMILESCOC(=O)/C(=C\CC1COC2(C)C=CC(=O)CC12)c1ccc(F)cc1
InChIInChI=1S/C20H21FO4/c1-20-10-9-16(22)11-18(20)14(12-25-20)5-8-17(19(23)24-2)13-3-6-15(21)7-4-13/h3-4,6-10,14,18H,5,11-12H2,1-2H3/b17-8-
InChIKeyIMCLXRNVYIMZHE-IUXPMGMMSA-N
XLogP3.32
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)-2-(4-fluorophenyl)but-2-enoate?
The IUPAC name of methyl (Z)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)-2-(4-fluorophenyl)but-2-enoate (CID 175519763) is methyl (Z)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)-2-(4-fluorophenyl)but-2-enoate.
What is the SMILES notation for methyl (Z)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)-2-(4-fluorophenyl)but-2-enoate?
The canonical SMILES for methyl (Z)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)-2-(4-fluorophenyl)but-2-enoate is COC(=O)/C(=C\CC1COC2(C)C=CC(=O)CC12)c1ccc(F)cc1.
What is the InChIKey of methyl (Z)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)-2-(4-fluorophenyl)but-2-enoate?
The InChIKey is IMCLXRNVYIMZHE-IUXPMGMMSA-N. The full InChI is InChI=1S/C20H21FO4/c1-20-10-9-16(22)11-18(20)14(12-25-20)5-8-17(19(23)24-2)13-3-6-15(21)7-4-13/h3-4,6-10,14,18H,5,11-12H2,1-2H3/b17-8-.
What are the key properties of methyl (Z)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)-2-(4-fluorophenyl)but-2-enoate?
methyl (Z)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)-2-(4-fluorophenyl)but-2-enoate has a molecular weight of 344.38 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)-2-(4-fluorophenyl)but-2-enoate is sourced from PubChem (CID 175519763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).