(4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane

C140H145F10N5O10 — CID 158281240

IUPAC(4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane
SMILESC.C.C.C.C.CCCCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(C#N)c(F)c3)cc2)cc1.CCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(C#N)c(F)c3)cc2)cc1.CCCCCCCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(C#N)c(F)c3)cc2)cc1.CCCCCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(C#N)c(F)c3)cc2)cc1.CCCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(C#N)c(F)c3)cc2)cc1
InChIInChI=1S/C31H33F2NO2.C29H29F2NO2.C27H25F2NO2.C25H21F2NO2.C23H17F2NO2.5CH4/c1-2-3-4-5-6-7-8-9-10-11-23-12-14-24(15-13-23)25-16-18-26(19-17-25)31(35)36-27-20-29(32)28(22-34)30(33)21-27;1-2-3-4-5-6-7-8-9-21-10-12-22(13-11-21)23-14-16-24(17-15-23)29(33)34-25-18-27(30)26(20-32)28(31)19-25;1-2-3-4-5-6-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)27(31)32-23-16-25(28)24(18-30)26(29)17-23;1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)25(29)30-21-14-23(26)22(16-28)24(27)15-21;1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)23(27)28-19-12-21(24)20(14-26)22(25)13-19;;;;;/h12-21H,2-11H2,1H3;10-19H,2-9H2,1H3;8-17H,2-7H2,1H3;6-15H,2-5H2,1H3;4-13H,2-3H2,1H3;5*1H4
InChIKeyGKFSSJKVWPINEU-UHFFFAOYSA-N
MW2247.70 g/mol
LogP39.36
Rot. Bonds45

About (4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane

(4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane (PubChem CID 158281240) has the molecular formula C140H145F10N5O10 and a molecular weight of 2247.70 g/mol. Its IUPAC name is (4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane.

Molecular Properties

Compound Name(4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane
PubChem CID158281240
Molecular FormulaC140H145F10N5O10
Molecular Weight2247.70 g/mol
Exact Mass2246.08
IUPAC Name(4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane
SMILESC.C.C.C.C.CCCCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(C#N)c(F)c3)cc2)cc1.CCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(C#N)c(F)c3)cc2)cc1.CCCCCCCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(C#N)c(F)c3)cc2)cc1.CCCCCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(C#N)c(F)c3)cc2)cc1.CCCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(C#N)c(F)c3)cc2)cc1
InChIInChI=1S/C31H33F2NO2.C29H29F2NO2.C27H25F2NO2.C25H21F2NO2.C23H17F2NO2.5CH4/c1-2-3-4-5-6-7-8-9-10-11-23-12-14-24(15-13-23)25-16-18-26(19-17-25)31(35)36-27-20-29(32)28(22-34)30(33)21-27;1-2-3-4-5-6-7-8-9-21-10-12-22(13-11-21)23-14-16-24(17-15-23)29(33)34-25-18-27(30)26(20-32)28(31)19-25;1-2-3-4-5-6-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)27(31)32-23-16-25(28)24(18-30)26(29)17-23;1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)25(29)30-21-14-23(26)22(16-28)24(27)15-21;1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)23(27)28-19-12-21(24)20(14-26)22(25)13-19;;;;;/h12-21H,2-11H2,1H3;10-19H,2-9H2,1H3;8-17H,2-7H2,1H3;6-15H,2-5H2,1H3;4-13H,2-3H2,1H3;5*1H4
InChIKeyGKFSSJKVWPINEU-UHFFFAOYSA-N
XLogP39.36
TPSA250.45 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds45
Heavy Atoms165
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002247.70
LogP ≤ 539.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze (4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane with MolForge

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Related Compounds

[2-cyano-3-[2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 2-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
CID 101239592
(4-cyano-3,5-difluorophenyl) 4-pentylbenzoate;dichloromethane;2,6-difluoro-4-hydroxybenzonitrile;4-pentylbenzoic acid
CID 159222855
(3,4,5-trifluorophenyl) 4-(4-propylphenyl)benzoate
CID 19035307
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[3-[4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoyl]oxyphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101068235
[3-[4-(4-cyanophenoxy)carbonylphenoxy]carbonylphenyl] 4-[4-(4-decylphenyl)benzoyl]oxy-2-fluorobenzoate
CID 101334399
(2-cyano-4-pentylphenyl) 4-(4-hexylphenyl)benzoate
CID 54516684
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-cyano-3,5-difluorophenyl) 3-fluoro-4-propylbenzoate
CID 163543701
[3-chloro-5-[3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoyl]oxyphenyl] 3-fluoro-4-[4-(4-hexylphenyl)benzoyl]oxybenzoate
CID 102466790
(4-cyano-3,5-difluorophenyl) 4-[(Z)-pent-3-enyl]benzoate
CID 59069860
[4-(4-hexylphenyl)phenyl] 3-fluoro-4-(4-pentylphenyl)benzoate
CID 19847071

Frequently Asked Questions

What is the IUPAC name of (4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane?
The IUPAC name of (4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane (CID 158281240) is (4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane.
What is the SMILES notation for (4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane?
The canonical SMILES for (4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane is C.C.C.C.C.CCCCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(C#N)c(F)c3)cc2)cc1.CCCCCCCCCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(C#N)c(F)c3)cc2)cc1.CCCCCCCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(C#N)c(F)c3)cc2)cc1.CCCCCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(C#N)c(F)c3)cc2)cc1.CCCc1ccc(-c2ccc(C(=O)Oc3cc(F)c(C#N)c(F)c3)cc2)cc1.
What is the InChIKey of (4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane?
The InChIKey is GKFSSJKVWPINEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F2NO2.C29H29F2NO2.C27H25F2NO2.C25H21F2NO2.C23H17F2NO2.5CH4/c1-2-3-4-5-6-7-8-9-10-11-23-12-14-24(15-13-23)25-16-18-26(19-17-25)31(35)36-27-20-29(32)28(22-34)30(33)21-27;1-2-3-4-5-6-7-8-9-21-10-12-22(13-11-21)23-14-16-24(17-15-23)29(33)34-25-18-27(30)26(20-32)28(31)19-25;1-2-3-4-5-6-7-19-8-10-20(11-9-19)21-12-14-22(15-13-21)27(31)32-23-16-25(28)24(18-30)26(29)17-23;1-2-3-4-5-17-6-8-18(9-7-17)19-10-12-20(13-11-19)25(29)30-21-14-23(26)22(16-28)24(27)15-21;1-2-3-15-4-6-16(7-5-15)17-8-10-18(11-9-17)23(27)28-19-12-21(24)20(14-26)22(25)13-19;;;;;/h12-21H,2-11H2,1H3;10-19H,2-9H2,1H3;8-17H,2-7H2,1H3;6-15H,2-5H2,1H3;4-13H,2-3H2,1H3;5*1H4.
What are the key properties of (4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane?
(4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane has a molecular weight of 2247.70 g/mol, XLogP of 39.36, 45 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyano-3,5-difluorophenyl) 4-(4-heptylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-nonylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-pentylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-propylphenyl)benzoate;(4-cyano-3,5-difluorophenyl) 4-(4-undecylphenyl)benzoate;methane is sourced from PubChem (CID 158281240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).