3-[3-(furan-2-ylmethoxy)-2-hydroxypropoxy]-4-methylbenzonitrile

C16H17NO4 — CID 109416674

IUPAC3-[3-(furan-2-ylmethoxy)-2-hydroxypropoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCC(O)COCc1ccco1
InChIInChI=1S/C16H17NO4/c1-12-4-5-13(8-17)7-16(12)21-10-14(18)9-19-11-15-3-2-6-20-15/h2-7,14,18H,9-11H2,1H3
InChIKeyMCVZQSIUURZFQD-UHFFFAOYSA-N
MW287.31 g/mol
LogP2.42
Rot. Bonds7

About 3-[3-(furan-2-ylmethoxy)-2-hydroxypropoxy]-4-methylbenzonitrile

3-[3-(furan-2-ylmethoxy)-2-hydroxypropoxy]-4-methylbenzonitrile (PubChem CID 109416674) has the molecular formula C16H17NO4 and a molecular weight of 287.31 g/mol. Its IUPAC name is 3-[3-(furan-2-ylmethoxy)-2-hydroxypropoxy]-4-methylbenzonitrile.

Molecular Properties

Compound Name3-[3-(furan-2-ylmethoxy)-2-hydroxypropoxy]-4-methylbenzonitrile
PubChem CID109416674
Molecular FormulaC16H17NO4
Molecular Weight287.31 g/mol
Exact Mass287.12
IUPAC Name3-[3-(furan-2-ylmethoxy)-2-hydroxypropoxy]-4-methylbenzonitrile
SMILESCc1ccc(C#N)cc1OCC(O)COCc1ccco1
InChIInChI=1S/C16H17NO4/c1-12-4-5-13(8-17)7-16(12)21-10-14(18)9-19-11-15-3-2-6-20-15/h2-7,14,18H,9-11H2,1H3
InChIKeyMCVZQSIUURZFQD-UHFFFAOYSA-N
XLogP2.42
TPSA75.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.31
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[2-hydroxy-3-(2,2,2-trifluoroethoxy)propoxy]-4-methylbenzonitrile
CID 167920569
1-(2,4-dichlorophenoxy)-3-(furan-2-ylmethoxy)propan-2-ol
CID 109412981
3-[2-hydroxy-3-(methylamino)propoxy]-4-methylbenzonitrile
CID 107657480
4-amino-3-(furan-2-ylmethoxy)benzonitrile
CID 104712381
3-[3-(tert-butylamino)-2-hydroxypropoxy]-4-methylbenzonitrile
CID 107657472
3-[2-(furan-2-yl)-2-oxoethoxy]-4-methylbenzonitrile
CID 107659316
1-(3-chlorophenoxy)-3-(furan-2-ylmethoxy)propan-2-ol
CID 167784638
1-[3-(dimethylamino)phenoxy]-3-(furan-2-ylmethoxy)propan-2-ol
CID 109415919
3-chloro-4-[(2S)-2-hydroxy-3-(thiophen-2-ylmethoxy)propoxy]benzonitrile
CID 97243421
3-(2,2-difluoroethoxy)-4-methylbenzonitrile
CID 104853689
1-(furan-2-ylmethoxy)-3-(methylamino)propan-2-ol
CID 2771927
3-(furan-2-ylmethylamino)-4-methylbenzonitrile
CID 62103900

Frequently Asked Questions

What is the IUPAC name of 3-[3-(furan-2-ylmethoxy)-2-hydroxypropoxy]-4-methylbenzonitrile?
The IUPAC name of 3-[3-(furan-2-ylmethoxy)-2-hydroxypropoxy]-4-methylbenzonitrile (CID 109416674) is 3-[3-(furan-2-ylmethoxy)-2-hydroxypropoxy]-4-methylbenzonitrile.
What is the SMILES notation for 3-[3-(furan-2-ylmethoxy)-2-hydroxypropoxy]-4-methylbenzonitrile?
The canonical SMILES for 3-[3-(furan-2-ylmethoxy)-2-hydroxypropoxy]-4-methylbenzonitrile is Cc1ccc(C#N)cc1OCC(O)COCc1ccco1.
What is the InChIKey of 3-[3-(furan-2-ylmethoxy)-2-hydroxypropoxy]-4-methylbenzonitrile?
The InChIKey is MCVZQSIUURZFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO4/c1-12-4-5-13(8-17)7-16(12)21-10-14(18)9-19-11-15-3-2-6-20-15/h2-7,14,18H,9-11H2,1H3.
What are the key properties of 3-[3-(furan-2-ylmethoxy)-2-hydroxypropoxy]-4-methylbenzonitrile?
3-[3-(furan-2-ylmethoxy)-2-hydroxypropoxy]-4-methylbenzonitrile has a molecular weight of 287.31 g/mol, XLogP of 2.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(furan-2-ylmethoxy)-2-hydroxypropoxy]-4-methylbenzonitrile is sourced from PubChem (CID 109416674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).