[4-(4-butylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-hexylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-pentylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-propylphenyl)phenyl] 4-(difluoromethoxy)benzoate

C98H92F8O12 — CID 157472710

IUPAC[4-(4-butylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-hexylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-pentylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-propylphenyl)phenyl] 4-(difluoromethoxy)benzoate
SMILESCCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(OC(F)F)cc3)cc2)cc1.CCCCCc1ccc(-c2ccc(OC(=O)c3ccc(OC(F)F)cc3)cc2)cc1.CCCCc1ccc(-c2ccc(OC(=O)c3ccc(OC(F)F)cc3)cc2)cc1.CCCc1ccc(-c2ccc(OC(=O)c3ccc(OC(F)F)cc3)cc2)cc1
InChIInChI=1S/C26H26F2O3.C25H24F2O3.C24H22F2O3.C23H20F2O3/c1-2-3-4-5-6-19-7-9-20(10-8-19)21-11-15-23(16-12-21)30-25(29)22-13-17-24(18-14-22)31-26(27)28;1-2-3-4-5-18-6-8-19(9-7-18)20-10-14-22(15-11-20)29-24(28)21-12-16-23(17-13-21)30-25(26)27;1-2-3-4-17-5-7-18(8-6-17)19-9-13-21(14-10-19)28-23(27)20-11-15-22(16-12-20)29-24(25)26;1-2-3-16-4-6-17(7-5-16)18-8-12-20(13-9-18)27-22(26)19-10-14-21(15-11-19)28-23(24)25/h7-18,26H,2-6H2,1H3;6-17,25H,2-5H2,1H3;5-16,24H,2-4H2,1H3;4-15,23H,2-3H2,1H3
InChIKeyBVFRANXUFBDKPE-UHFFFAOYSA-N
MW1613.79 g/mol
LogP26.85
Rot. Bonds34

About [4-(4-butylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-hexylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-pentylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-propylphenyl)phenyl] 4-(difluoromethoxy)benzoate

[4-(4-butylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-hexylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-pentylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-propylphenyl)phenyl] 4-(difluoromethoxy)benzoate (PubChem CID 157472710) has the molecular formula C98H92F8O12 and a molecular weight of 1613.79 g/mol. Its IUPAC name is [4-(4-butylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-hexylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-pentylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-propylphenyl)phenyl] 4-(difluoromethoxy)benzoate.

Molecular Properties

Compound Name[4-(4-butylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-hexylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-pentylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-propylphenyl)phenyl] 4-(difluoromethoxy)benzoate
PubChem CID157472710
Molecular FormulaC98H92F8O12
Molecular Weight1613.79 g/mol
Exact Mass1612.65
IUPAC Name[4-(4-butylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-hexylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-pentylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-propylphenyl)phenyl] 4-(difluoromethoxy)benzoate
SMILESCCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(OC(F)F)cc3)cc2)cc1.CCCCCc1ccc(-c2ccc(OC(=O)c3ccc(OC(F)F)cc3)cc2)cc1.CCCCc1ccc(-c2ccc(OC(=O)c3ccc(OC(F)F)cc3)cc2)cc1.CCCc1ccc(-c2ccc(OC(=O)c3ccc(OC(F)F)cc3)cc2)cc1
InChIInChI=1S/C26H26F2O3.C25H24F2O3.C24H22F2O3.C23H20F2O3/c1-2-3-4-5-6-19-7-9-20(10-8-19)21-11-15-23(16-12-21)30-25(29)22-13-17-24(18-14-22)31-26(27)28;1-2-3-4-5-18-6-8-19(9-7-18)20-10-14-22(15-11-20)29-24(28)21-12-16-23(17-13-21)30-25(26)27;1-2-3-4-17-5-7-18(8-6-17)19-9-13-21(14-10-19)28-23(27)20-11-15-22(16-12-20)29-24(25)26;1-2-3-16-4-6-17(7-5-16)18-8-12-20(13-9-18)27-22(26)19-10-14-21(15-11-19)28-23(24)25/h7-18,26H,2-6H2,1H3;6-17,25H,2-5H2,1H3;5-16,24H,2-4H2,1H3;4-15,23H,2-3H2,1H3
InChIKeyBVFRANXUFBDKPE-UHFFFAOYSA-N
XLogP26.85
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms118
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001613.79
LogP ≤ 526.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze [4-(4-butylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-hexylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-pentylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-propylphenyl)phenyl] 4-(difluoromethoxy)benzoate with MolForge

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Related Compounds

[4-(difluoromethoxy)phenyl] 4-nonylbenzoate
CID 152641158
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
[4-[4-[(2S)-octan-2-yl]oxyphenyl]phenyl] 4-heptylbenzoate
CID 102071960
[4-(4-octylphenyl)phenyl] 4-[(2S)-octan-2-yl]oxybenzoate
CID 102137820
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-methylphenyl) 4-(4-heptylphenyl)benzoate
CID 54205578
1-(difluoromethoxy)-4-(4-propylphenyl)benzene;octane
CID 161273010
1-(difluoromethoxy)-4-(4-heptylphenyl)benzene
CID 19436442
[4-(1-fluorodecoxycarbonyl)phenyl] 4-(4-octylphenyl)benzoate
CID 19013928
[4-[(2R)-1-methoxypropan-2-yl]oxyphenyl] 4-(4-pentylphenyl)benzoate
CID 67843623
[4-(4-propylphenyl)phenyl] 4-propylbenzoate
CID 54214420
(4-hexylphenyl) 4-(4-pentoxyphenyl)benzoate
CID 54206041

Frequently Asked Questions

What is the IUPAC name of [4-(4-butylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-hexylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-pentylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-propylphenyl)phenyl] 4-(difluoromethoxy)benzoate?
The IUPAC name of [4-(4-butylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-hexylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-pentylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-propylphenyl)phenyl] 4-(difluoromethoxy)benzoate (CID 157472710) is [4-(4-butylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-hexylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-pentylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-propylphenyl)phenyl] 4-(difluoromethoxy)benzoate.
What is the SMILES notation for [4-(4-butylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-hexylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-pentylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-propylphenyl)phenyl] 4-(difluoromethoxy)benzoate?
The canonical SMILES for [4-(4-butylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-hexylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-pentylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-propylphenyl)phenyl] 4-(difluoromethoxy)benzoate is CCCCCCc1ccc(-c2ccc(OC(=O)c3ccc(OC(F)F)cc3)cc2)cc1.CCCCCc1ccc(-c2ccc(OC(=O)c3ccc(OC(F)F)cc3)cc2)cc1.CCCCc1ccc(-c2ccc(OC(=O)c3ccc(OC(F)F)cc3)cc2)cc1.CCCc1ccc(-c2ccc(OC(=O)c3ccc(OC(F)F)cc3)cc2)cc1.
What is the InChIKey of [4-(4-butylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-hexylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-pentylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-propylphenyl)phenyl] 4-(difluoromethoxy)benzoate?
The InChIKey is BVFRANXUFBDKPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2O3.C25H24F2O3.C24H22F2O3.C23H20F2O3/c1-2-3-4-5-6-19-7-9-20(10-8-19)21-11-15-23(16-12-21)30-25(29)22-13-17-24(18-14-22)31-26(27)28;1-2-3-4-5-18-6-8-19(9-7-18)20-10-14-22(15-11-20)29-24(28)21-12-16-23(17-13-21)30-25(26)27;1-2-3-4-17-5-7-18(8-6-17)19-9-13-21(14-10-19)28-23(27)20-11-15-22(16-12-20)29-24(25)26;1-2-3-16-4-6-17(7-5-16)18-8-12-20(13-9-18)27-22(26)19-10-14-21(15-11-19)28-23(24)25/h7-18,26H,2-6H2,1H3;6-17,25H,2-5H2,1H3;5-16,24H,2-4H2,1H3;4-15,23H,2-3H2,1H3.
What are the key properties of [4-(4-butylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-hexylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-pentylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-propylphenyl)phenyl] 4-(difluoromethoxy)benzoate?
[4-(4-butylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-hexylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-pentylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-propylphenyl)phenyl] 4-(difluoromethoxy)benzoate has a molecular weight of 1613.79 g/mol, XLogP of 26.85, 34 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-butylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-hexylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-pentylphenyl)phenyl] 4-(difluoromethoxy)benzoate;[4-(4-propylphenyl)phenyl] 4-(difluoromethoxy)benzoate is sourced from PubChem (CID 157472710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).