(5-ethyl-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl) formate

C13H14O5 — CID 167079664

IUPAC(5-ethyl-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl) formate
SMILESCCc1c(OC)c(C)c2c(c1OC=O)C(=O)OC2
InChIInChI=1S/C13H14O5/c1-4-8-11(16-3)7(2)9-5-17-13(15)10(9)12(8)18-6-14/h6H,4-5H2,1-3H3
InChIKeyFEROQTFTPKZHBC-UHFFFAOYSA-N
MW250.25 g/mol
LogP1.77
Rot. Bonds4

About (5-ethyl-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl) formate

(5-ethyl-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl) formate (PubChem CID 167079664) has the molecular formula C13H14O5 and a molecular weight of 250.25 g/mol. Its IUPAC name is (5-ethyl-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl) formate.

Molecular Properties

Compound Name(5-ethyl-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl) formate
PubChem CID167079664
Molecular FormulaC13H14O5
Molecular Weight250.25 g/mol
Exact Mass250.08
IUPAC Name(5-ethyl-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl) formate
SMILESCCc1c(OC)c(C)c2c(c1OC=O)C(=O)OC2
InChIInChI=1S/C13H14O5/c1-4-8-11(16-3)7(2)9-5-17-13(15)10(9)12(8)18-6-14/h6H,4-5H2,1-3H3
InChIKeyFEROQTFTPKZHBC-UHFFFAOYSA-N
XLogP1.77
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.25
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[6-methoxy-7-methyl-3-oxo-4-(2-trimethylsilylethoxy)-1H-2-benzofuran-5-yl]acetaldehyde
CID 57478686
7-hydroxy-5-methoxy-4-methyl-6-(3-methylbut-2-enyl)-3H-2-benzofuran-1-one
CID 11118869
7-(18F)fluoro-5-methoxy-4-methyl-6-[(E)-3-methylhex-2-enyl]-3H-2-benzofuran-1-one
CID 67474919
5,7-dihydroxy-6-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 156582406
7-hydroxy-6-[(E)-4-iodo-3-methylbut-2-enyl]-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 142962688
5-hydroxy-7-methoxy-6-methyl-1-oxo-3H-2-benzofuran-4-carbaldehyde
CID 19901298
6-[(E)-3-hydroxybut-2-enyl]-5-methoxy-4-methyl-7-(2-trimethylsilylethoxy)-3H-2-benzofuran-1-one
CID 142968539
(E)-6-(4-hydroxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-3,4-dimethylhex-4-enoic acid
CID 22860598
7-hydroxy-5-methoxy-4-methyl-6-[(E)-3-methyl-6-oxohept-2-enyl]-3H-2-benzofuran-1-one
CID 58607186
6-[(E)-4-dimethylphosphoryl-3-methylbut-2-enyl]-7-hydroxy-5-methoxy-4-methyl-3H-2-benzofuran-1-one
CID 59794479
4-[6-methoxy-4-(2-methoxyethoxymethoxy)-7-methyl-3-oxo-1H-2-benzofuran-5-yl]-2-methylbut-2-enal
CID 57152084
6-(4-acetyloxy-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-5-yl)-4-methylhex-4-enoic acid
CID 67854287

Frequently Asked Questions

What is the IUPAC name of (5-ethyl-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl) formate?
The IUPAC name of (5-ethyl-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl) formate (CID 167079664) is (5-ethyl-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl) formate.
What is the SMILES notation for (5-ethyl-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl) formate?
The canonical SMILES for (5-ethyl-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl) formate is CCc1c(OC)c(C)c2c(c1OC=O)C(=O)OC2.
What is the InChIKey of (5-ethyl-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl) formate?
The InChIKey is FEROQTFTPKZHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O5/c1-4-8-11(16-3)7(2)9-5-17-13(15)10(9)12(8)18-6-14/h6H,4-5H2,1-3H3.
What are the key properties of (5-ethyl-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl) formate?
(5-ethyl-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl) formate has a molecular weight of 250.25 g/mol, XLogP of 1.77, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-ethyl-6-methoxy-7-methyl-3-oxo-1H-2-benzofuran-4-yl) formate is sourced from PubChem (CID 167079664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).