3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]propanenitrile

C33H32FNO3 — CID 10553716

IUPAC3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]propanenitrile
SMILESCCc1cc(-c2ccc(F)cc2)c(OCc2ccccc2)cc1OCCCOc1ccccc1CCC#N
InChIInChI=1S/C33H32FNO3/c1-2-26-22-30(27-15-17-29(34)18-16-27)33(38-24-25-10-4-3-5-11-25)23-32(26)37-21-9-20-36-31-14-7-6-12-28(31)13-8-19-35/h3-7,10-12,14-18,22-23H,2,8-9,13,20-21,24H2,1H3
InChIKeyQWPFRYFYVRFKOG-UHFFFAOYSA-N
MW509.62 g/mol
LogP7.94
Rot. Bonds13

About 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]propanenitrile

3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]propanenitrile (PubChem CID 10553716) has the molecular formula C33H32FNO3 and a molecular weight of 509.62 g/mol. Its IUPAC name is 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]propanenitrile.

Molecular Properties

Compound Name3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]propanenitrile
PubChem CID10553716
Molecular FormulaC33H32FNO3
Molecular Weight509.62 g/mol
Exact Mass509.24
IUPAC Name3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]propanenitrile
SMILESCCc1cc(-c2ccc(F)cc2)c(OCc2ccccc2)cc1OCCCOc1ccccc1CCC#N
InChIInChI=1S/C33H32FNO3/c1-2-26-22-30(27-15-17-29(34)18-16-27)33(38-24-25-10-4-3-5-11-25)23-32(26)37-21-9-20-36-31-14-7-6-12-28(31)13-8-19-35/h3-7,10-12,14-18,22-23H,2,8-9,13,20-21,24H2,1H3
InChIKeyQWPFRYFYVRFKOG-UHFFFAOYSA-N
XLogP7.94
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.62
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,6-Bis(phenylmethoxy)benzonitrile
CID 3023483
(Z)-2-(3,5-dimethoxyphenyl)-3-(4-phenylmethoxyphenyl)prop-2-enenitrile
CID 134137612
4-[[5,11,17,23,29,35-Hexatert-butyl-38,39,40,41,42-pentakis(3-cyanopropoxy)-37-heptacyclo[31.3.1.13,7.19,13.115,19.121,25.127,31]dotetraconta-1(36),3,5,7(42),9,11,13(41),15,17,19(40),21(39),22,24,27(38),28,30,33(37),34-octadecaenyl]oxy]butanenitrile
CID 10898566
4-[[5,11,17,23,29,35,41,47-Octatert-butyl-50,51,52,53,54,55,56-heptakis(3-cyanopropoxy)-49-nonacyclo[43.3.1.13,7.19,13.115,19.121,25.127,31.133,37.139,43]hexapentaconta-1(48),3,5,7(56),9,11,13(55),15,17,19(54),21,23,25(53),27(52),28,30,33(51),34,36,39(50),40,42,45(49),46-tetracosaenyl]oxy]butanenitrile
CID 11040603
(3R)-6-[(1R)-3-(4-hydroxy-2-methoxyphenyl)-1-(4-hydroxyphenyl)propyl]-3-[(4-hydroxyphenyl)methyl]-3,4-dihydro-2H-chromen-7-ol
CID 163011609
(2R,4S)-4-[[(2R,4S)-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-chromen-4-yl]oxy]-5,7-dimethoxy-8-(3-methylbut-2-enyl)-2-phenyl-3,4-dihydro-2H-chromene
CID 163036837
3-(2,4-Dimethoxyphenyl)-2-(3-fluorophenyl)acrylonitrile
CID 1250654
(2-(Benzyloxy)-4-methoxyphenyl)acetonitrile
CID 319408
7-((5-Ethyl-4'-fluoro-2-hydroxy-[1,1'-biphenyl]-4-yl)oxy)-2,2-dimethylheptanenitrile
CID 10714157
2,5-Difluoro-4,6-diphenoxybenzene-1,3-dicarbonitrile
CID 71335990
5,11,17,23-Tetrakis(2,3,4,5,6-pentafluorophenyl)-25,26,27,28-tetrapropoxypentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaene
CID 102428745
2,4-Bis(4-fluorophenyl)-7-methoxy-4-methylchromene
CID 134962570

Frequently Asked Questions

What is the IUPAC name of 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]propanenitrile?
The IUPAC name of 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]propanenitrile (CID 10553716) is 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]propanenitrile.
What is the SMILES notation for 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]propanenitrile?
The canonical SMILES for 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]propanenitrile is CCc1cc(-c2ccc(F)cc2)c(OCc2ccccc2)cc1OCCCOc1ccccc1CCC#N.
What is the InChIKey of 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]propanenitrile?
The InChIKey is QWPFRYFYVRFKOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FNO3/c1-2-26-22-30(27-15-17-29(34)18-16-27)33(38-24-25-10-4-3-5-11-25)23-32(26)37-21-9-20-36-31-14-7-6-12-28(31)13-8-19-35/h3-7,10-12,14-18,22-23H,2,8-9,13,20-21,24H2,1H3.
What are the key properties of 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]propanenitrile?
3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]propanenitrile has a molecular weight of 509.62 g/mol, XLogP of 7.94, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-phenylmethoxyphenoxy]propoxy]phenyl]propanenitrile is sourced from PubChem (CID 10553716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).