methyl 7-methoxy-3-oxo-2-propan-2-yl-1-benzofuran-2-carboxylate

C14H16O5 — CID 18351592

IUPACmethyl 7-methoxy-3-oxo-2-propan-2-yl-1-benzofuran-2-carboxylate
SMILESCOC(=O)C1(C(C)C)Oc2c(OC)cccc2C1=O
InChIInChI=1S/C14H16O5/c1-8(2)14(13(16)18-4)12(15)9-6-5-7-10(17-3)11(9)19-14/h5-8H,1-4H3
InChIKeyKWCLNSNVLWJJTH-UHFFFAOYSA-N
MW264.28 g/mol
LogP1.84
Rot. Bonds3

About methyl 7-methoxy-3-oxo-2-propan-2-yl-1-benzofuran-2-carboxylate

methyl 7-methoxy-3-oxo-2-propan-2-yl-1-benzofuran-2-carboxylate (PubChem CID 18351592) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is methyl 7-methoxy-3-oxo-2-propan-2-yl-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-methoxy-3-oxo-2-propan-2-yl-1-benzofuran-2-carboxylate
PubChem CID18351592
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Namemethyl 7-methoxy-3-oxo-2-propan-2-yl-1-benzofuran-2-carboxylate
SMILESCOC(=O)C1(C(C)C)Oc2c(OC)cccc2C1=O
InChIInChI=1S/C14H16O5/c1-8(2)14(13(16)18-4)12(15)9-6-5-7-10(17-3)11(9)19-14/h5-8H,1-4H3
InChIKeyKWCLNSNVLWJJTH-UHFFFAOYSA-N
XLogP1.84
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-2,2-dimethyl-1-benzofuran-3-one
CID 14126647
(2,2-dimethyl-3-oxo-1-benzofuran-7-yl) carbamate
CID 86138313
methyl 7-methoxy-3-oxo-1-benzofuran-2-carboxylate
CID 22435586
methyl 7-methyl-3-oxo-2-prop-2-enyl-1-benzofuran-2-carboxylate
CID 11770720
2-(1,3-dioxoisoindol-2-yl)-N-(2-methoxyphenyl)propanamide
CID 2787226
methyl 3-oxo-2-propan-2-yl-1H-indene-2-carboxylate
CID 13461881
8-methoxy-1,3-benzodioxin-4-one
CID 141355094
8-methoxy-4-oxo-2,3-dihydrochromene-2-carboxylic acid
CID 58733109
sodium (E)-methoxy-(7-methoxy-3-oxo-1-benzofuran-2-ylidene)methanolate
CID 23678660
4-methoxyspiro[2-benzofuran-3,1'-cyclohexane]-1-one
CID 143197620
methyl 1-(2,3-dimethoxyphenyl)cyclopropane-1-carboxylate
CID 105497539
methyl (7aS)-7-oxooxazireno[2,3-a]indole-7a-carboxylate
CID 7053675

Frequently Asked Questions

What is the IUPAC name of methyl 7-methoxy-3-oxo-2-propan-2-yl-1-benzofuran-2-carboxylate?
The IUPAC name of methyl 7-methoxy-3-oxo-2-propan-2-yl-1-benzofuran-2-carboxylate (CID 18351592) is methyl 7-methoxy-3-oxo-2-propan-2-yl-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl 7-methoxy-3-oxo-2-propan-2-yl-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl 7-methoxy-3-oxo-2-propan-2-yl-1-benzofuran-2-carboxylate is COC(=O)C1(C(C)C)Oc2c(OC)cccc2C1=O.
What is the InChIKey of methyl 7-methoxy-3-oxo-2-propan-2-yl-1-benzofuran-2-carboxylate?
The InChIKey is KWCLNSNVLWJJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5/c1-8(2)14(13(16)18-4)12(15)9-6-5-7-10(17-3)11(9)19-14/h5-8H,1-4H3.
What are the key properties of methyl 7-methoxy-3-oxo-2-propan-2-yl-1-benzofuran-2-carboxylate?
methyl 7-methoxy-3-oxo-2-propan-2-yl-1-benzofuran-2-carboxylate has a molecular weight of 264.28 g/mol, XLogP of 1.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-methoxy-3-oxo-2-propan-2-yl-1-benzofuran-2-carboxylate is sourced from PubChem (CID 18351592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).