4-[2-hydroxy-3-[3-(4-hydroxyphenyl)sulfanylpropylamino]pentoxy]benzonitrile

C21H26N2O3S — CID 70398163

IUPAC4-[2-hydroxy-3-[3-(4-hydroxyphenyl)sulfanylpropylamino]pentoxy]benzonitrile
SMILESCCC(NCCCSc1ccc(O)cc1)C(O)COc1ccc(C#N)cc1
InChIInChI=1S/C21H26N2O3S/c1-2-20(21(25)15-26-18-8-4-16(14-22)5-9-18)23-12-3-13-27-19-10-6-17(24)7-11-19/h4-11,20-21,23-25H,2-3,12-13,15H2,1H3
InChIKeyKOWXORJFNVMWAL-UHFFFAOYSA-N
MW386.52 g/mol
LogP3.55
Rot. Bonds11

About 4-[2-hydroxy-3-[3-(4-hydroxyphenyl)sulfanylpropylamino]pentoxy]benzonitrile

4-[2-hydroxy-3-[3-(4-hydroxyphenyl)sulfanylpropylamino]pentoxy]benzonitrile (PubChem CID 70398163) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is 4-[2-hydroxy-3-[3-(4-hydroxyphenyl)sulfanylpropylamino]pentoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-hydroxy-3-[3-(4-hydroxyphenyl)sulfanylpropylamino]pentoxy]benzonitrile
PubChem CID70398163
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC Name4-[2-hydroxy-3-[3-(4-hydroxyphenyl)sulfanylpropylamino]pentoxy]benzonitrile
SMILESCCC(NCCCSc1ccc(O)cc1)C(O)COc1ccc(C#N)cc1
InChIInChI=1S/C21H26N2O3S/c1-2-20(21(25)15-26-18-8-4-16(14-22)5-9-18)23-12-3-13-27-19-10-6-17(24)7-11-19/h4-11,20-21,23-25H,2-3,12-13,15H2,1H3
InChIKeyKOWXORJFNVMWAL-UHFFFAOYSA-N
XLogP3.55
TPSA85.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[3-[1-(3-fluorophenyl)sulfanylpentan-3-ylamino]-2-hydroxypropoxy]benzonitrile
CID 70388657
4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile
CID 43290018
1-bromooctadecane;4-hydroxybenzonitrile;4-octadecoxybenzonitrile
CID 160523288
4-[(2R)-2-hydroxyhexoxy]benzonitrile
CID 139777729
4-[2-(4-cyanophenoxy)-1-hydroxyethyl]benzonitrile
CID 109412889
4-[3-[ethyl-[3-(3-fluorophenyl)sulfanylpropyl]amino]-2-hydroxypropoxy]benzonitrile
CID 15158836
methyl 5-[4-(4-cyanophenyl)phenyl]sulfanylpentanoate
CID 54377298
4-[3-(4-chlorophenoxy)propylsulfanyl]phenol
CID 54910973
4-[[(3aR,6aS)-2-[(4-hydroxyphenyl)sulfanylmethyl]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-yl]oxy]benzonitrile
CID 134454531
4-[(4-hydroxyphenyl)sulfanylmethyl]benzonitrile
CID 47262874
4-[(2S)-3-(tert-butylamino)-2-hydroxypropoxy]benzonitrile
CID 93381232
1-[[(2S)-2-(4-cyanophenoxy)propanoyl]amino]-3-(2-phenylsulfanylethyl)thiourea
CID 9094304

Frequently Asked Questions

What is the IUPAC name of 4-[2-hydroxy-3-[3-(4-hydroxyphenyl)sulfanylpropylamino]pentoxy]benzonitrile?
The IUPAC name of 4-[2-hydroxy-3-[3-(4-hydroxyphenyl)sulfanylpropylamino]pentoxy]benzonitrile (CID 70398163) is 4-[2-hydroxy-3-[3-(4-hydroxyphenyl)sulfanylpropylamino]pentoxy]benzonitrile.
What is the SMILES notation for 4-[2-hydroxy-3-[3-(4-hydroxyphenyl)sulfanylpropylamino]pentoxy]benzonitrile?
The canonical SMILES for 4-[2-hydroxy-3-[3-(4-hydroxyphenyl)sulfanylpropylamino]pentoxy]benzonitrile is CCC(NCCCSc1ccc(O)cc1)C(O)COc1ccc(C#N)cc1.
What is the InChIKey of 4-[2-hydroxy-3-[3-(4-hydroxyphenyl)sulfanylpropylamino]pentoxy]benzonitrile?
The InChIKey is KOWXORJFNVMWAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-2-20(21(25)15-26-18-8-4-16(14-22)5-9-18)23-12-3-13-27-19-10-6-17(24)7-11-19/h4-11,20-21,23-25H,2-3,12-13,15H2,1H3.
What are the key properties of 4-[2-hydroxy-3-[3-(4-hydroxyphenyl)sulfanylpropylamino]pentoxy]benzonitrile?
4-[2-hydroxy-3-[3-(4-hydroxyphenyl)sulfanylpropylamino]pentoxy]benzonitrile has a molecular weight of 386.52 g/mol, XLogP of 3.55, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-hydroxy-3-[3-(4-hydroxyphenyl)sulfanylpropylamino]pentoxy]benzonitrile is sourced from PubChem (CID 70398163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).