4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile

C16H15NO3 — CID 43506373

IUPAC4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Oc1ccc(C(C)O)cc1
InChIInChI=1S/C16H15NO3/c1-11(18)13-4-6-14(7-5-13)20-15-8-3-12(10-17)9-16(15)19-2/h3-9,11,18H,1-2H3
InChIKeyXBOKBPNEPDETFN-UHFFFAOYSA-N
MW269.30 g/mol
LogP3.41
Rot. Bonds4

About 4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile

4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile (PubChem CID 43506373) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile.

Molecular Properties

Compound Name4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile
PubChem CID43506373
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile
SMILESCOc1cc(C#N)ccc1Oc1ccc(C(C)O)cc1
InChIInChI=1S/C16H15NO3/c1-11(18)13-4-6-14(7-5-13)20-15-8-3-12(10-17)9-16(15)19-2/h3-9,11,18H,1-2H3
InChIKeyXBOKBPNEPDETFN-UHFFFAOYSA-N
XLogP3.41
TPSA62.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-fluoro-4-[4-[(1S)-1-hydroxyethyl]phenoxy]benzonitrile
CID 107666062
4-[4-(1-hydroxyethyl)phenoxy]-3-nitrobenzonitrile
CID 60723698
4-[2-fluoro-4-[(1R)-1-hydroxyethyl]phenoxy]benzonitrile
CID 78941631
4-[3-fluoro-2-[(1S)-1-hydroxyethyl]phenoxy]-3-methoxybenzonitrile
CID 78938589
5-(4-cyano-2-methoxyphenoxy)pyridine-2-carbonitrile
CID 115487862
4-(4-cyano-2-methoxyphenoxy)-2-methylbenzoic acid
CID 62134443
2-[4-(1-hydroxyethyl)phenoxy]benzonitrile
CID 43506326
4-[4-bromo-2-(1-hydroxyethyl)phenoxy]benzonitrile
CID 82970383
2-amino-5-(4-cyano-2-methoxyphenoxy)benzamide
CID 61313483
(1S)-1-[4-(4-methoxyphenoxy)phenyl]ethanol
CID 63372514
4-[1-(4-aminophenyl)ethoxy]-3-methoxybenzonitrile
CID 61261287
3-[2-bromo-4-[(1R)-1-hydroxyethyl]phenoxy]-4-methylbenzonitrile
CID 107658967

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile?
The IUPAC name of 4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile (CID 43506373) is 4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile.
What is the SMILES notation for 4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile?
The canonical SMILES for 4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile is COc1cc(C#N)ccc1Oc1ccc(C(C)O)cc1.
What is the InChIKey of 4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile?
The InChIKey is XBOKBPNEPDETFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c1-11(18)13-4-6-14(7-5-13)20-15-8-3-12(10-17)9-16(15)19-2/h3-9,11,18H,1-2H3.
What are the key properties of 4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile?
4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile has a molecular weight of 269.30 g/mol, XLogP of 3.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-hydroxyethyl)phenoxy]-3-methoxybenzonitrile is sourced from PubChem (CID 43506373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).