2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl 3-methylbut-2-enoate

C18H20O4 — CID 45360030

IUPAC2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl 3-methylbut-2-enoate
SMILESC=C(COC(=O)C=C(C)C)C1Cc2cc(C(C)=O)ccc2O1
InChIInChI=1S/C18H20O4/c1-11(2)7-18(20)21-10-12(3)17-9-15-8-14(13(4)19)5-6-16(15)22-17/h5-8,17H,3,9-10H2,1-2,4H3
InChIKeyGGTLQWUEXVGKFI-UHFFFAOYSA-N
MW300.35 g/mol
LogP3.26
Rot. Bonds5

About 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl 3-methylbut-2-enoate

2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl 3-methylbut-2-enoate (PubChem CID 45360030) has the molecular formula C18H20O4 and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl 3-methylbut-2-enoate.

Molecular Properties

Compound Name2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl 3-methylbut-2-enoate
PubChem CID45360030
Molecular FormulaC18H20O4
Molecular Weight300.35 g/mol
Exact Mass300.14
IUPAC Name2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl 3-methylbut-2-enoate
SMILESC=C(COC(=O)C=C(C)C)C1Cc2cc(C(C)=O)ccc2O1
InChIInChI=1S/C18H20O4/c1-11(2)7-18(20)21-10-12(3)17-9-15-8-14(13(4)19)5-6-16(15)22-17/h5-8,17H,3,9-10H2,1-2,4H3
InChIKeyGGTLQWUEXVGKFI-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.35
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl 3-methylbut-2-enoate?
The IUPAC name of 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl 3-methylbut-2-enoate (CID 45360030) is 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl 3-methylbut-2-enoate.
What is the SMILES notation for 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl 3-methylbut-2-enoate?
The canonical SMILES for 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl 3-methylbut-2-enoate is C=C(COC(=O)C=C(C)C)C1Cc2cc(C(C)=O)ccc2O1.
What is the InChIKey of 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl 3-methylbut-2-enoate?
The InChIKey is GGTLQWUEXVGKFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20O4/c1-11(2)7-18(20)21-10-12(3)17-9-15-8-14(13(4)19)5-6-16(15)22-17/h5-8,17H,3,9-10H2,1-2,4H3.
What are the key properties of 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl 3-methylbut-2-enoate?
2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl 3-methylbut-2-enoate has a molecular weight of 300.35 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-acetyl-2,3-dihydro-1-benzofuran-2-yl)prop-2-enyl 3-methylbut-2-enoate is sourced from PubChem (CID 45360030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).