[4-(2-methoxy-2-oxoethyl)phenyl] 3-methyl-1-benzofuran-2-carboxylate

C19H16O5 — CID 8868141

IUPAC[4-(2-methoxy-2-oxoethyl)phenyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCOC(=O)Cc1ccc(OC(=O)c2oc3ccccc3c2C)cc1
InChIInChI=1S/C19H16O5/c1-12-15-5-3-4-6-16(15)24-18(12)19(21)23-14-9-7-13(8-10-14)11-17(20)22-2/h3-10H,11H2,1-2H3
InChIKeyGOFMTCFQGLYBQL-UHFFFAOYSA-N
MW324.33 g/mol
LogP3.68
Rot. Bonds4

About [4-(2-methoxy-2-oxoethyl)phenyl] 3-methyl-1-benzofuran-2-carboxylate

[4-(2-methoxy-2-oxoethyl)phenyl] 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 8868141) has the molecular formula C19H16O5 and a molecular weight of 324.33 g/mol. Its IUPAC name is [4-(2-methoxy-2-oxoethyl)phenyl] 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name[4-(2-methoxy-2-oxoethyl)phenyl] 3-methyl-1-benzofuran-2-carboxylate
PubChem CID8868141
Molecular FormulaC19H16O5
Molecular Weight324.33 g/mol
Exact Mass324.10
IUPAC Name[4-(2-methoxy-2-oxoethyl)phenyl] 3-methyl-1-benzofuran-2-carboxylate
SMILESCOC(=O)Cc1ccc(OC(=O)c2oc3ccccc3c2C)cc1
InChIInChI=1S/C19H16O5/c1-12-15-5-3-4-6-16(15)24-18(12)19(21)23-14-9-7-13(8-10-14)11-17(20)22-2/h3-10H,11H2,1-2H3
InChIKeyGOFMTCFQGLYBQL-UHFFFAOYSA-N
XLogP3.68
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7900850
(3,5-dimethylphenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7961129
(2-methoxyphenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 8778402
methyl 3-(2-methoxy-2-oxoethyl)-1-benzofuran-2-carboxylate
CID 10514679
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7292197
[4-(tetrazol-1-yl)phenyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8872899
(4-fluorophenyl) 5-ethyl-3-methyl-1-benzofuran-2-carboxylate
CID 2964614
3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
butyl 3-methyl-1-benzofuran-2-carboxylate
CID 78915206
[2-(methylamino)-2-oxoethyl] 3-methyl-1-benzofuran-2-carboxylate
CID 2410420
2-[4-[(3-methyl-1-benzofuran-2-carbonyl)amino]phenyl]acetic acid
CID 108793560
(3-oxocyclohexen-1-yl) 3-methyl-1-benzofuran-2-carboxylate
CID 175305783

Frequently Asked Questions

What is the IUPAC name of [4-(2-methoxy-2-oxoethyl)phenyl] 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of [4-(2-methoxy-2-oxoethyl)phenyl] 3-methyl-1-benzofuran-2-carboxylate (CID 8868141) is [4-(2-methoxy-2-oxoethyl)phenyl] 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for [4-(2-methoxy-2-oxoethyl)phenyl] 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for [4-(2-methoxy-2-oxoethyl)phenyl] 3-methyl-1-benzofuran-2-carboxylate is COC(=O)Cc1ccc(OC(=O)c2oc3ccccc3c2C)cc1.
What is the InChIKey of [4-(2-methoxy-2-oxoethyl)phenyl] 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is GOFMTCFQGLYBQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16O5/c1-12-15-5-3-4-6-16(15)24-18(12)19(21)23-14-9-7-13(8-10-14)11-17(20)22-2/h3-10H,11H2,1-2H3.
What are the key properties of [4-(2-methoxy-2-oxoethyl)phenyl] 3-methyl-1-benzofuran-2-carboxylate?
[4-(2-methoxy-2-oxoethyl)phenyl] 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 324.33 g/mol, XLogP of 3.68, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-methoxy-2-oxoethyl)phenyl] 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 8868141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).