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

C22H24O5 — CID 175519753

IUPACmethyl (Z)-2-(4-acetylphenyl)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)but-2-enoate
SMILESCOC(=O)/C(=C\CC1COC2(C)C=CC(=O)CC12)c1ccc(C(C)=O)cc1
InChIInChI=1S/C22H24O5/c1-14(23)15-4-6-16(7-5-15)19(21(25)26-3)9-8-17-13-27-22(2)11-10-18(24)12-20(17)22/h4-7,9-11,17,20H,8,12-13H2,1-3H3/b19-9-
InChIKeyFXOLEMNDDGGCCO-OCKHKDLRSA-N
MW368.43 g/mol
LogP3.39
Rot. Bonds5

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

methyl (Z)-2-(4-acetylphenyl)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)but-2-enoate (PubChem CID 175519753) has the molecular formula C22H24O5 and a molecular weight of 368.43 g/mol. Its IUPAC name is methyl (Z)-2-(4-acetylphenyl)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-(4-acetylphenyl)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)but-2-enoate
PubChem CID175519753
Molecular FormulaC22H24O5
Molecular Weight368.43 g/mol
Exact Mass368.16
IUPAC Namemethyl (Z)-2-(4-acetylphenyl)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)but-2-enoate
SMILESCOC(=O)/C(=C\CC1COC2(C)C=CC(=O)CC12)c1ccc(C(C)=O)cc1
InChIInChI=1S/C22H24O5/c1-14(23)15-4-6-16(7-5-15)19(21(25)26-3)9-8-17-13-27-22(2)11-10-18(24)12-20(17)22/h4-7,9-11,17,20H,8,12-13H2,1-3H3/b19-9-
InChIKeyFXOLEMNDDGGCCO-OCKHKDLRSA-N
XLogP3.39
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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)-2-(4-acetylphenyl)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)but-2-enoate?
The IUPAC name of methyl (Z)-2-(4-acetylphenyl)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)but-2-enoate (CID 175519753) is methyl (Z)-2-(4-acetylphenyl)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)but-2-enoate.
What is the SMILES notation for methyl (Z)-2-(4-acetylphenyl)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)but-2-enoate?
The canonical SMILES for methyl (Z)-2-(4-acetylphenyl)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)but-2-enoate is COC(=O)/C(=C\CC1COC2(C)C=CC(=O)CC12)c1ccc(C(C)=O)cc1.
What is the InChIKey of methyl (Z)-2-(4-acetylphenyl)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)but-2-enoate?
The InChIKey is FXOLEMNDDGGCCO-OCKHKDLRSA-N. The full InChI is InChI=1S/C22H24O5/c1-14(23)15-4-6-16(7-5-15)19(21(25)26-3)9-8-17-13-27-22(2)11-10-18(24)12-20(17)22/h4-7,9-11,17,20H,8,12-13H2,1-3H3/b19-9-.
What are the key properties of methyl (Z)-2-(4-acetylphenyl)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)but-2-enoate?
methyl (Z)-2-(4-acetylphenyl)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)but-2-enoate has a molecular weight of 368.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-(4-acetylphenyl)-4-(7a-methyl-5-oxo-2,3,3a,4-tetrahydro-1-benzofuran-3-yl)but-2-enoate is sourced from PubChem (CID 175519753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).