methyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate

C17H16O4 — CID 101035313

IUPACmethyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(OCc3ccccc3)cc2O1
InChIInChI=1S/C17H16O4/c1-19-17(18)16-9-13-7-8-14(10-15(13)21-16)20-11-12-5-3-2-4-6-12/h2-8,10,16H,9,11H2,1H3/t16-/m0/s1
InChIKeyMWRZYMBYNNTJSR-INIZCTEOSA-N
MW284.31 g/mol
LogP2.74
Rot. Bonds4

About methyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate

methyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate (PubChem CID 101035313) has the molecular formula C17H16O4 and a molecular weight of 284.31 g/mol. Its IUPAC name is methyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate
PubChem CID101035313
Molecular FormulaC17H16O4
Molecular Weight284.31 g/mol
Exact Mass284.10
IUPAC Namemethyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate
SMILESCOC(=O)[C@@H]1Cc2ccc(OCc3ccccc3)cc2O1
InChIInChI=1S/C17H16O4/c1-19-17(18)16-9-13-7-8-14(10-15(13)21-16)20-11-12-5-3-2-4-6-12/h2-8,10,16H,9,11H2,1H3/t16-/m0/s1
InChIKeyMWRZYMBYNNTJSR-INIZCTEOSA-N
XLogP2.74
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl (2S)-6-methoxy-2,3-dihydro-1-benzofuran-2-carboxylate
CID 10703555
methyl 6-[(3-propan-2-yl-1,2-oxazol-5-yl)methoxy]-2,3-dihydro-1-benzofuran-2-carboxylate
CID 167839001
ethyl 5,6-bis(phenylmethoxy)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 139637319
CID 158046955
CID 158046955
methyl 6-(diethylamino)-2,3-dihydro-1-benzofuran-2-carboxylate
CID 165488753
(2S)-6-methoxy-2,3-dihydro-1-benzofuran-2-carboxylic acid
CID 10686807
(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 139348002
methyl (2R)-5-phenylmethoxy-2,3-dihydro-1H-indole-2-carboxylate
CID 57219346
N-[(3-phenylmethoxyphenyl)-sulfanylcarbamoyl]-2,3-dihydro-1-benzofuran-2-carboxamide
CID 87660083
(4aR,10aS)-7-phenylmethoxy-2,4a,10,10a-tetrahydropyrano[3,2-b]chromene
CID 6709973
ethyl 7-[(4-methylphenyl)methoxy]-3,4-dihydro-2H-chromene-2-carboxylate
CID 163392783
N-[(1R)-1-[(2R)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide;N-[(1S)-1-[(2S)-6-[2-(4-phenylmethoxyphenyl)ethynyl]-2,3-dihydro-1-benzofuran-2-yl]ethyl]acetamide
CID 159165928

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate?
The IUPAC name of methyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate (CID 101035313) is methyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate.
What is the SMILES notation for methyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate?
The canonical SMILES for methyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate is COC(=O)[C@@H]1Cc2ccc(OCc3ccccc3)cc2O1.
What is the InChIKey of methyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate?
The InChIKey is MWRZYMBYNNTJSR-INIZCTEOSA-N. The full InChI is InChI=1S/C17H16O4/c1-19-17(18)16-9-13-7-8-14(10-15(13)21-16)20-11-12-5-3-2-4-6-12/h2-8,10,16H,9,11H2,1H3/t16-/m0/s1.
What are the key properties of methyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate?
methyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate has a molecular weight of 284.31 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate is sourced from PubChem (CID 101035313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).