4-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enal

C19H24O7 — CID 57152084

IUPAC4-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enal
SMILESCOCCOCOc1c(CC=C(C)C=O)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C19H24O7/c1-12(9-20)5-6-14-17(23-4)13(2)15-10-25-19(21)16(15)18(14)26-11-24-8-7-22-3/h5,9H,6-8,10-11H2,1-4H3
InChIKeyRMVWYDUXTCUDRA-UHFFFAOYSA-N
MW364.39 g/mol
LogP2.36
Rot. Bonds10

About 4-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enal

4-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enal (PubChem CID 57152084) has the molecular formula C19H24O7 and a molecular weight of 364.39 g/mol. Its IUPAC name is 4-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enal.

Molecular Properties

Compound Name4-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enal
PubChem CID57152084
Molecular FormulaC19H24O7
Molecular Weight364.39 g/mol
Exact Mass364.15
IUPAC Name4-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enal
SMILESCOCCOCOc1c(CC=C(C)C=O)c(OC)c(C)c2c1C(=O)OC2
InChIInChI=1S/C19H24O7/c1-12(9-20)5-6-14-17(23-4)13(2)15-10-25-19(21)16(15)18(14)26-11-24-8-7-22-3/h5,9H,6-8,10-11H2,1-4H3
InChIKeyRMVWYDUXTCUDRA-UHFFFAOYSA-N
XLogP2.36
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.39
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enal?
The IUPAC name of 4-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enal (CID 57152084) is 4-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enal.
What is the SMILES notation for 4-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enal?
The canonical SMILES for 4-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enal is COCCOCOc1c(CC=C(C)C=O)c(OC)c(C)c2c1C(=O)OC2.
What is the InChIKey of 4-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enal?
The InChIKey is RMVWYDUXTCUDRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24O7/c1-12(9-20)5-6-14-17(23-4)13(2)15-10-25-19(21)16(15)18(14)26-11-24-8-7-22-3/h5,9H,6-8,10-11H2,1-4H3.
What are the key properties of 4-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enal?
4-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enal has a molecular weight of 364.39 g/mol, XLogP of 2.36, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enal is sourced from PubChem (CID 57152084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).