(3-oxocyclohexen-1-yl) 3-methyl-1-benzofuran-2-carboxylate

C16H14O4 — CID 175305783

IUPAC(3-oxocyclohexen-1-yl) 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OC2=CC(=O)CCC2)oc2ccccc12
InChIInChI=1S/C16H14O4/c1-10-13-7-2-3-8-14(13)20-15(10)16(18)19-12-6-4-5-11(17)9-12/h2-3,7-9H,4-6H2,1H3
InChIKeyAJHMNPGARJIMPH-UHFFFAOYSA-N
MW270.28 g/mol
LogP3.53
Rot. Bonds2

About (3-oxocyclohexen-1-yl) 3-methyl-1-benzofuran-2-carboxylate

(3-oxocyclohexen-1-yl) 3-methyl-1-benzofuran-2-carboxylate (PubChem CID 175305783) has the molecular formula C16H14O4 and a molecular weight of 270.28 g/mol. Its IUPAC name is (3-oxocyclohexen-1-yl) 3-methyl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Name(3-oxocyclohexen-1-yl) 3-methyl-1-benzofuran-2-carboxylate
PubChem CID175305783
Molecular FormulaC16H14O4
Molecular Weight270.28 g/mol
Exact Mass270.09
IUPAC Name(3-oxocyclohexen-1-yl) 3-methyl-1-benzofuran-2-carboxylate
SMILESCc1c(C(=O)OC2=CC(=O)CCC2)oc2ccccc12
InChIInChI=1S/C16H14O4/c1-10-13-7-2-3-8-14(13)20-15(10)16(18)19-12-6-4-5-11(17)9-12/h2-3,7-9H,4-6H2,1H3
InChIKeyAJHMNPGARJIMPH-UHFFFAOYSA-N
XLogP3.53
TPSA56.51 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.28
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2-methoxyphenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 8778402
(3,5-dimethylphenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7961129
(4-chlorophenyl) 3-methyl-1-benzofuran-2-carboxylate
CID 7900850
3-(3-methyl-1-benzofuran-2-carbonyl)oxypropyl 3-methyl-1-benzofuran-2-carboxylate
CID 7571204
[4-(2-methoxy-2-oxoethyl)phenyl] 3-methyl-1-benzofuran-2-carboxylate
CID 8868141
3-methyl-1-benzofuran-2-carboxylic acid
CID 600591
2-piperidin-1-ium-1-ylethyl 3-methyl-1-benzofuran-2-carboxylate chloride
CID 44657185
[(2R)-1-amino-1-oxopropan-2-yl] 3-methyl-1-benzofuran-2-carboxylate
CID 7624918
(1-ethylpiperidin-1-ium-1-yl)methyl 3-methyl-1-benzofuran-2-carboxylate iodide
CID 44655993
(2-amino-2-oxo-1-phenylethyl) 3-methyl-1-benzofuran-2-carboxylate
CID 42897228
(3-methyl-1-benzofuran-2-yl)-piperidin-1-ylmethanone
CID 768762
butyl 3-methyl-1-benzofuran-2-carboxylate
CID 78915206

Frequently Asked Questions

What is the IUPAC name of (3-oxocyclohexen-1-yl) 3-methyl-1-benzofuran-2-carboxylate?
The IUPAC name of (3-oxocyclohexen-1-yl) 3-methyl-1-benzofuran-2-carboxylate (CID 175305783) is (3-oxocyclohexen-1-yl) 3-methyl-1-benzofuran-2-carboxylate.
What is the SMILES notation for (3-oxocyclohexen-1-yl) 3-methyl-1-benzofuran-2-carboxylate?
The canonical SMILES for (3-oxocyclohexen-1-yl) 3-methyl-1-benzofuran-2-carboxylate is Cc1c(C(=O)OC2=CC(=O)CCC2)oc2ccccc12.
What is the InChIKey of (3-oxocyclohexen-1-yl) 3-methyl-1-benzofuran-2-carboxylate?
The InChIKey is AJHMNPGARJIMPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14O4/c1-10-13-7-2-3-8-14(13)20-15(10)16(18)19-12-6-4-5-11(17)9-12/h2-3,7-9H,4-6H2,1H3.
What are the key properties of (3-oxocyclohexen-1-yl) 3-methyl-1-benzofuran-2-carboxylate?
(3-oxocyclohexen-1-yl) 3-methyl-1-benzofuran-2-carboxylate has a molecular weight of 270.28 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-oxocyclohexen-1-yl) 3-methyl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 175305783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).