methyl 1-(2,3-dihydro-1-benzofuran-5-carbonyl)cyclopropane-1-carboxylate

C14H14O4 — CID 116922177

IUPACmethyl 1-(2,3-dihydro-1-benzofuran-5-carbonyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)c2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C14H14O4/c1-17-13(16)14(5-6-14)12(15)10-2-3-11-9(8-10)4-7-18-11/h2-3,8H,4-7H2,1H3
InChIKeyPJGWPZGROMOFLU-UHFFFAOYSA-N
MW246.26 g/mol
LogP1.76
Rot. Bonds3

About methyl 1-(2,3-dihydro-1-benzofuran-5-carbonyl)cyclopropane-1-carboxylate

methyl 1-(2,3-dihydro-1-benzofuran-5-carbonyl)cyclopropane-1-carboxylate (PubChem CID 116922177) has the molecular formula C14H14O4 and a molecular weight of 246.26 g/mol. Its IUPAC name is methyl 1-(2,3-dihydro-1-benzofuran-5-carbonyl)cyclopropane-1-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2,3-dihydro-1-benzofuran-5-carbonyl)cyclopropane-1-carboxylate
PubChem CID116922177
Molecular FormulaC14H14O4
Molecular Weight246.26 g/mol
Exact Mass246.09
IUPAC Namemethyl 1-(2,3-dihydro-1-benzofuran-5-carbonyl)cyclopropane-1-carboxylate
SMILESCOC(=O)C1(C(=O)c2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C14H14O4/c1-17-13(16)14(5-6-14)12(15)10-2-3-11-9(8-10)4-7-18-11/h2-3,8H,4-7H2,1H3
InChIKeyPJGWPZGROMOFLU-UHFFFAOYSA-N
XLogP1.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.26
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(2,3-dihydro-1-benzofuran-5-yl)-3-oxopropanoate
CID 70925454
2,3-dihydro-1-benzofuran-5-yl-(1-methoxy-4-methylcyclohexyl)methanone
CID 116749158
2,3-dihydro-1-benzofuran-5-yl-[1-(dimethylamino)cycloheptyl]methanone
CID 104542328
2,3-dihydro-1-benzofuran-5-carboxylic acid
CID 676583
(2-bromo-4-methoxyphenyl)-(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 62200694
2,3-dihydro-1-benzofuran-5-yl-(1-ethoxycyclohexyl)methanone
CID 116748355
1-(2,3-dihydro-1-benzofuran-5-yl)-2,2-dimethylpropan-1-one
CID 43160515
(2-methoxyphenyl) 2,3-dihydro-1-benzofuran-5-carboxylate
CID 47160994
1-(2,3-dihydro-1-benzofuran-5-yl)-2-hydroxy-2-methylpropan-1-one
CID 103446306
2,3-dihydro-1-benzofuran-5-yl-[4-(methylamino)phenyl]methanone
CID 116917463
1-(2,3-dihydro-1-benzofuran-5-yl)-3-(4-methoxyphenyl)propan-1-one
CID 43338452
1-(2,3-dihydro-1-benzofuran-5-yl)-2-(2-methoxyethylamino)ethanone
CID 116591564

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2,3-dihydro-1-benzofuran-5-carbonyl)cyclopropane-1-carboxylate?
The IUPAC name of methyl 1-(2,3-dihydro-1-benzofuran-5-carbonyl)cyclopropane-1-carboxylate (CID 116922177) is methyl 1-(2,3-dihydro-1-benzofuran-5-carbonyl)cyclopropane-1-carboxylate.
What is the SMILES notation for methyl 1-(2,3-dihydro-1-benzofuran-5-carbonyl)cyclopropane-1-carboxylate?
The canonical SMILES for methyl 1-(2,3-dihydro-1-benzofuran-5-carbonyl)cyclopropane-1-carboxylate is COC(=O)C1(C(=O)c2ccc3c(c2)CCO3)CC1.
What is the InChIKey of methyl 1-(2,3-dihydro-1-benzofuran-5-carbonyl)cyclopropane-1-carboxylate?
The InChIKey is PJGWPZGROMOFLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4/c1-17-13(16)14(5-6-14)12(15)10-2-3-11-9(8-10)4-7-18-11/h2-3,8H,4-7H2,1H3.
What are the key properties of methyl 1-(2,3-dihydro-1-benzofuran-5-carbonyl)cyclopropane-1-carboxylate?
methyl 1-(2,3-dihydro-1-benzofuran-5-carbonyl)cyclopropane-1-carboxylate has a molecular weight of 246.26 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2,3-dihydro-1-benzofuran-5-carbonyl)cyclopropane-1-carboxylate is sourced from PubChem (CID 116922177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).