4-[5-(4-cyanophenyl)-1,5-bis(4-fluorophenyl)-3-oxopentyl]benzonitrile

C31H22F2N2O — CID 67577237

IUPAC4-[5-(4-cyanophenyl)-1,5-bis(4-fluorophenyl)-3-oxopentyl]benzonitrile
SMILESN#Cc1ccc(C(CC(=O)CC(c2ccc(F)cc2)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H22F2N2O/c32-27-13-9-25(10-14-27)30(23-5-1-21(19-34)2-6-23)17-29(36)18-31(26-11-15-28(33)16-12-26)24-7-3-22(20-35)4-8-24/h1-16,30-31H,17-18H2
InChIKeyHNBSRJXGJLEXMK-UHFFFAOYSA-N
MW476.53 g/mol
LogP7.02
Rot. Bonds8

About 4-[5-(4-cyanophenyl)-1,5-bis(4-fluorophenyl)-3-oxopentyl]benzonitrile

4-[5-(4-cyanophenyl)-1,5-bis(4-fluorophenyl)-3-oxopentyl]benzonitrile (PubChem CID 67577237) has the molecular formula C31H22F2N2O and a molecular weight of 476.53 g/mol. Its IUPAC name is 4-[5-(4-cyanophenyl)-1,5-bis(4-fluorophenyl)-3-oxopentyl]benzonitrile.

Molecular Properties

Compound Name4-[5-(4-cyanophenyl)-1,5-bis(4-fluorophenyl)-3-oxopentyl]benzonitrile
PubChem CID67577237
Molecular FormulaC31H22F2N2O
Molecular Weight476.53 g/mol
Exact Mass476.17
IUPAC Name4-[5-(4-cyanophenyl)-1,5-bis(4-fluorophenyl)-3-oxopentyl]benzonitrile
SMILESN#Cc1ccc(C(CC(=O)CC(c2ccc(F)cc2)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1
InChIInChI=1S/C31H22F2N2O/c32-27-13-9-25(10-14-27)30(23-5-1-21(19-34)2-6-23)17-29(36)18-31(26-11-15-28(33)16-12-26)24-7-3-22(20-35)4-8-24/h1-16,30-31H,17-18H2
InChIKeyHNBSRJXGJLEXMK-UHFFFAOYSA-N
XLogP7.02
TPSA64.65 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(4-cyanophenyl)-3-hydroxypropanoic acid
CID 89195276
[(1S)-1-(4-fluorophenyl)ethyl] 2-(4-cyanophenoxy)acetate
CID 7842738
(2R)-2-(4-cyanophenyl)-2-hydroxyacetic acid
CID 67741603
(2S)-3-amino-2-(4-cyanophenyl)propanoic acid
CID 57364978
4-[2-(4-fluorophenyl)sulfanylacetyl]benzonitrile
CID 43225044
(3S)-3-(4-cyanophenyl)pentanoic acid
CID 46932273
4-[1-(4-cyanophenyl)propyl]benzonitrile
CID 143564661
1,1,5,5-tetrakis(4-aminophenyl)pentan-3-one
CID 174920568
2-chloro-2-(4-cyanophenyl)acetic acid
CID 89396840
(2S)-2-(4-cyanophenyl)propanoic acid
CID 70308713
2-(4-cyanophenyl)-4,4,4-trifluorobutanoic acid
CID 175737295
ethyl 3,3-bis(4-fluorophenyl)propanoate
CID 23522917

Frequently Asked Questions

What is the IUPAC name of 4-[5-(4-cyanophenyl)-1,5-bis(4-fluorophenyl)-3-oxopentyl]benzonitrile?
The IUPAC name of 4-[5-(4-cyanophenyl)-1,5-bis(4-fluorophenyl)-3-oxopentyl]benzonitrile (CID 67577237) is 4-[5-(4-cyanophenyl)-1,5-bis(4-fluorophenyl)-3-oxopentyl]benzonitrile.
What is the SMILES notation for 4-[5-(4-cyanophenyl)-1,5-bis(4-fluorophenyl)-3-oxopentyl]benzonitrile?
The canonical SMILES for 4-[5-(4-cyanophenyl)-1,5-bis(4-fluorophenyl)-3-oxopentyl]benzonitrile is N#Cc1ccc(C(CC(=O)CC(c2ccc(F)cc2)c2ccc(C#N)cc2)c2ccc(F)cc2)cc1.
What is the InChIKey of 4-[5-(4-cyanophenyl)-1,5-bis(4-fluorophenyl)-3-oxopentyl]benzonitrile?
The InChIKey is HNBSRJXGJLEXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22F2N2O/c32-27-13-9-25(10-14-27)30(23-5-1-21(19-34)2-6-23)17-29(36)18-31(26-11-15-28(33)16-12-26)24-7-3-22(20-35)4-8-24/h1-16,30-31H,17-18H2.
What are the key properties of 4-[5-(4-cyanophenyl)-1,5-bis(4-fluorophenyl)-3-oxopentyl]benzonitrile?
4-[5-(4-cyanophenyl)-1,5-bis(4-fluorophenyl)-3-oxopentyl]benzonitrile has a molecular weight of 476.53 g/mol, XLogP of 7.02, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(4-cyanophenyl)-1,5-bis(4-fluorophenyl)-3-oxopentyl]benzonitrile is sourced from PubChem (CID 67577237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).