methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate

C14H18O4 — CID 94156900

IUPACmethyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C14H18O4/c1-9(13(15)16-4)17-11-7-5-6-10-8-14(2,3)18-12(10)11/h5-7,9H,8H2,1-4H3/t9-/m0/s1
InChIKeyWQMDLXYFPIXMIK-VIFPVBQESA-N
MW250.29 g/mol
LogP2.34
Rot. Bonds3

About methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate

methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate (PubChem CID 94156900) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate
PubChem CID94156900
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Namemethyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate
SMILESCOC(=O)[C@H](C)Oc1cccc2c1OC(C)(C)C2
InChIInChI=1S/C14H18O4/c1-9(13(15)16-4)17-11-7-5-6-10-8-14(2,3)18-12(10)11/h5-7,9H,8H2,1-4H3/t9-/m0/s1
InChIKeyWQMDLXYFPIXMIK-VIFPVBQESA-N
XLogP2.34
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 52.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]butanamide
CID 62901438
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N-(4-phenoxyphenyl)propanamide
CID 3318399
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-2-methylbutanamide;2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoic acid
CID 175913440
methyl 3-(2,2-dimethyl-3H-1-benzofuran-7-yl)-3-hydroxy-2-methylpropanoate
CID 64512701
methyl (4Z)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-4-ethenylhepta-4,6-dienoate
CID 153359580
methyl 2-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-(propan-2-ylamino)acetate
CID 64507724
3-[1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]aniline
CID 61262577
methyl 4-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-methyl-4-oxobutanoate
CID 64507244
N-[2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]ethyl]-2-(4-methoxyphenoxy)propanamide
CID 55614893
N-(2,2-dimethyl-3H-1-benzofuran-7-yl)-2-naphthalen-1-yloxypropanamide
CID 134093208
2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-N,N-di(propan-2-yl)acetamide
CID 8551057
7-(2,2-dimethoxyethoxy)-2,2-dimethyl-3H-1-benzofuran
CID 66222745

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate?
The IUPAC name of methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate (CID 94156900) is methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate.
What is the SMILES notation for methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate?
The canonical SMILES for methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate is COC(=O)[C@H](C)Oc1cccc2c1OC(C)(C)C2.
What is the InChIKey of methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate?
The InChIKey is WQMDLXYFPIXMIK-VIFPVBQESA-N. The full InChI is InChI=1S/C14H18O4/c1-9(13(15)16-4)17-11-7-5-6-10-8-14(2,3)18-12(10)11/h5-7,9H,8H2,1-4H3/t9-/m0/s1.
What are the key properties of methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate?
methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate has a molecular weight of 250.29 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]propanoate is sourced from PubChem (CID 94156900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).