methyl 3-[fluoro(phenyl)methyl]-2,3-dihydro-1-benzofuran-6-carboxylate

C17H15FO3 — CID 154715306

IUPACmethyl 3-[fluoro(phenyl)methyl]-2,3-dihydro-1-benzofuran-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCC2C(F)c1ccccc1
InChIInChI=1S/C17H15FO3/c1-20-17(19)12-7-8-13-14(10-21-15(13)9-12)16(18)11-5-3-2-4-6-11/h2-9,14,16H,10H2,1H3
InChIKeyFHOTWNITCFWOJE-UHFFFAOYSA-N
MW286.30 g/mol
LogP3.66
Rot. Bonds3

About methyl 3-[fluoro(phenyl)methyl]-2,3-dihydro-1-benzofuran-6-carboxylate

methyl 3-[fluoro(phenyl)methyl]-2,3-dihydro-1-benzofuran-6-carboxylate (PubChem CID 154715306) has the molecular formula C17H15FO3 and a molecular weight of 286.30 g/mol. Its IUPAC name is methyl 3-[fluoro(phenyl)methyl]-2,3-dihydro-1-benzofuran-6-carboxylate.

Molecular Properties

Compound Namemethyl 3-[fluoro(phenyl)methyl]-2,3-dihydro-1-benzofuran-6-carboxylate
PubChem CID154715306
Molecular FormulaC17H15FO3
Molecular Weight286.30 g/mol
Exact Mass286.10
IUPAC Namemethyl 3-[fluoro(phenyl)methyl]-2,3-dihydro-1-benzofuran-6-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCC2C(F)c1ccccc1
InChIInChI=1S/C17H15FO3/c1-20-17(19)12-7-8-13-14(10-21-15(13)9-12)16(18)11-5-3-2-4-6-11/h2-9,14,16H,10H2,1H3
InChIKeyFHOTWNITCFWOJE-UHFFFAOYSA-N
XLogP3.66
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.30
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3,6-Dimethyl-2(3H)-benzofuranone
CID 9793908
4'-(Octyloxy)-[1,1'-biphenyl]-4-carboxylic acid
CID 2802556
4-(Heptyloxy)-4'-biphenylcarboxylic Acid
CID 4433908
1-(3-(Phenylmethoxy)phenyl)ethan-1-one
CID 98689
3-Phenyl-2-benzofuranone
CID 226652
3-Acetylphenyl benzoate
CID 266111
Benzoic acid, 3-phenoxy-, 2-(4-ethoxyphenyl)-2-methylpropyl ester
CID 189485
4-[2-(3,3-Dimethyl-2,3-dihydro-benzofuran-5-yl)-propenyl]-benzoic acid methyl ester
CID 13833726
3-((4-Methoxyphenyl)methylene)phthalide
CID 678308
Methyl 3-(hexadecyloxy)benzoate
CID 4120205
Benzoic acid, 3-methoxy-4-methyl-, methyl ester
CID 591123
Ethyl 3-ethoxybenzoate
CID 221905

Frequently Asked Questions

What is the IUPAC name of methyl 3-[fluoro(phenyl)methyl]-2,3-dihydro-1-benzofuran-6-carboxylate?
The IUPAC name of methyl 3-[fluoro(phenyl)methyl]-2,3-dihydro-1-benzofuran-6-carboxylate (CID 154715306) is methyl 3-[fluoro(phenyl)methyl]-2,3-dihydro-1-benzofuran-6-carboxylate.
What is the SMILES notation for methyl 3-[fluoro(phenyl)methyl]-2,3-dihydro-1-benzofuran-6-carboxylate?
The canonical SMILES for methyl 3-[fluoro(phenyl)methyl]-2,3-dihydro-1-benzofuran-6-carboxylate is COC(=O)c1ccc2c(c1)OCC2C(F)c1ccccc1.
What is the InChIKey of methyl 3-[fluoro(phenyl)methyl]-2,3-dihydro-1-benzofuran-6-carboxylate?
The InChIKey is FHOTWNITCFWOJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FO3/c1-20-17(19)12-7-8-13-14(10-21-15(13)9-12)16(18)11-5-3-2-4-6-11/h2-9,14,16H,10H2,1H3.
What are the key properties of methyl 3-[fluoro(phenyl)methyl]-2,3-dihydro-1-benzofuran-6-carboxylate?
methyl 3-[fluoro(phenyl)methyl]-2,3-dihydro-1-benzofuran-6-carboxylate has a molecular weight of 286.30 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[fluoro(phenyl)methyl]-2,3-dihydro-1-benzofuran-6-carboxylate is sourced from PubChem (CID 154715306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).