3-[2-hydroxy-3-(oxan-4-yloxy)propoxy]naphthalene-1-carbonitrile

C19H21NO4 — CID 167790854

IUPAC3-[2-hydroxy-3-(oxan-4-yloxy)propoxy]naphthalene-1-carbonitrile
SMILESN#Cc1cc(OCC(O)COC2CCOCC2)cc2ccccc12
InChIInChI=1S/C19H21NO4/c20-11-15-10-18(9-14-3-1-2-4-19(14)15)24-13-16(21)12-23-17-5-7-22-8-6-17/h1-4,9-10,16-17,21H,5-8,12-13H2
InChIKeySAPFSVCWHDGHCW-UHFFFAOYSA-N
MW327.38 g/mol
LogP2.65
Rot. Bonds6

About 3-[2-hydroxy-3-(oxan-4-yloxy)propoxy]naphthalene-1-carbonitrile

3-[2-hydroxy-3-(oxan-4-yloxy)propoxy]naphthalene-1-carbonitrile (PubChem CID 167790854) has the molecular formula C19H21NO4 and a molecular weight of 327.38 g/mol. Its IUPAC name is 3-[2-hydroxy-3-(oxan-4-yloxy)propoxy]naphthalene-1-carbonitrile.

Molecular Properties

Compound Name3-[2-hydroxy-3-(oxan-4-yloxy)propoxy]naphthalene-1-carbonitrile
PubChem CID167790854
Molecular FormulaC19H21NO4
Molecular Weight327.38 g/mol
Exact Mass327.15
IUPAC Name3-[2-hydroxy-3-(oxan-4-yloxy)propoxy]naphthalene-1-carbonitrile
SMILESN#Cc1cc(OCC(O)COC2CCOCC2)cc2ccccc12
InChIInChI=1S/C19H21NO4/c20-11-15-10-18(9-14-3-1-2-4-19(14)15)24-13-16(21)12-23-17-5-7-22-8-6-17/h1-4,9-10,16-17,21H,5-8,12-13H2
InChIKeySAPFSVCWHDGHCW-UHFFFAOYSA-N
XLogP2.65
TPSA71.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.38
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2-ethoxynaphthalen-1-yl)oxy-3-(oxan-4-yloxy)propan-2-ol
CID 167904392
1-(oxan-4-yloxy)-3-(4-pyridin-2-yloxyphenoxy)propan-2-ol
CID 167757306
2-[2-hydroxy-3-[methyl(oxan-4-yl)amino]propoxy]benzonitrile
CID 43611126
1-[4-(3,3-dimethylbut-1-ynyl)naphthalen-2-yl]oxy-3-[4-(oxetan-3-yl)piperazin-1-yl]propan-2-ol
CID 176500218
1-(2-bromo-4-fluorophenoxy)-3-(oxan-4-yloxy)propan-2-ol
CID 109414106
3-[2-hydroxy-3-(oxan-4-ylmethylamino)propoxy]benzonitrile
CID 63711326
hydron;1-morpholin-4-yl-3-naphthalen-2-yloxypropan-2-ol;chloride
CID 2999607
(2R)-1-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]-3-(oxan-4-yloxy)propan-2-ol
CID 124588927
2-[(3-cyclohexyloxy-2-hydroxypropyl)amino]benzonitrile
CID 60896826
2-(oxan-4-ylamino)quinoline-4-carbonitrile
CID 63885816
1-(oxan-4-yloxy)-3-spiro[1H-2-benzofuran-3,4'-piperidine]-1'-ylpropan-2-ol
CID 166178994
3-[3-(oxan-4-yloxy)propoxy]benzoic acid
CID 63073125

Frequently Asked Questions

What is the IUPAC name of 3-[2-hydroxy-3-(oxan-4-yloxy)propoxy]naphthalene-1-carbonitrile?
The IUPAC name of 3-[2-hydroxy-3-(oxan-4-yloxy)propoxy]naphthalene-1-carbonitrile (CID 167790854) is 3-[2-hydroxy-3-(oxan-4-yloxy)propoxy]naphthalene-1-carbonitrile.
What is the SMILES notation for 3-[2-hydroxy-3-(oxan-4-yloxy)propoxy]naphthalene-1-carbonitrile?
The canonical SMILES for 3-[2-hydroxy-3-(oxan-4-yloxy)propoxy]naphthalene-1-carbonitrile is N#Cc1cc(OCC(O)COC2CCOCC2)cc2ccccc12.
What is the InChIKey of 3-[2-hydroxy-3-(oxan-4-yloxy)propoxy]naphthalene-1-carbonitrile?
The InChIKey is SAPFSVCWHDGHCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO4/c20-11-15-10-18(9-14-3-1-2-4-19(14)15)24-13-16(21)12-23-17-5-7-22-8-6-17/h1-4,9-10,16-17,21H,5-8,12-13H2.
What are the key properties of 3-[2-hydroxy-3-(oxan-4-yloxy)propoxy]naphthalene-1-carbonitrile?
3-[2-hydroxy-3-(oxan-4-yloxy)propoxy]naphthalene-1-carbonitrile has a molecular weight of 327.38 g/mol, XLogP of 2.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-hydroxy-3-(oxan-4-yloxy)propoxy]naphthalene-1-carbonitrile is sourced from PubChem (CID 167790854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).