ethane;1-[2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]phenyl]nonan-1-one;4-methylhexan-1-ol;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]pentan-1-one;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]propan-1-one;1,1,1-trifluoroethane

C105H138F4N4O10 — CID 91610942

IUPACethane;1-[2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]phenyl]nonan-1-one;4-methylhexan-1-ol;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]pentan-1-one;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]propan-1-one;1,1,1-trifluoroethane
SMILESCC.CC(F)(F)F.CCC(C)CCCO.CCCCCCCCOc1ccc(-c2ccc(C(=O)c3ccc(C(=O)CCCCCCCC)c(F)c3)cc2)cc1.CCCCCCCCOc1ccc(-c2ncc(C(=O)c3ccc(C(=O)CC)cc3)cn2)cc1.CCCCCCCCOc1ccc(-c2ncc(C(=O)c3ccc(C(=O)CCCC)cc3)cn2)cc1
InChIInChI=1S/C36H45FO3.C30H36N2O3.C28H32N2O3.C7H16O.C2H3F3.C2H6/c1-3-5-7-9-11-13-15-35(38)33-25-22-31(27-34(33)37)36(39)30-18-16-28(17-19-30)29-20-23-32(24-21-29)40-26-14-12-10-8-6-4-2;1-3-5-7-8-9-10-20-35-27-18-16-25(17-19-27)30-31-21-26(22-32-30)29(34)24-14-12-23(13-15-24)28(33)11-6-4-2;1-3-5-6-7-8-9-18-33-25-16-14-23(15-17-25)28-29-19-24(20-30-28)27(32)22-12-10-21(11-13-22)26(31)4-2;1-3-7(2)5-4-6-8;1-2(3,4)5;1-2/h16-25,27H,3-15,26H2,1-2H3;12-19,21-22H,3-11,20H2,1-2H3;10-17,19-20H,3-9,18H2,1-2H3;7-8H,3-6H2,1-2H3;1H3;1-2H3
InChIKeyOLXDJMKCIFWSAC-UHFFFAOYSA-N
MW1692.27 g/mol
LogP28.99
Rot. Bonds51

About ethane;1-[2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]phenyl]nonan-1-one;4-methylhexan-1-ol;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]pentan-1-one;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]propan-1-one;1,1,1-trifluoroethane

ethane;1-[2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]phenyl]nonan-1-one;4-methylhexan-1-ol;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]pentan-1-one;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]propan-1-one;1,1,1-trifluoroethane (PubChem CID 91610942) has the molecular formula C105H138F4N4O10 and a molecular weight of 1692.27 g/mol. Its IUPAC name is ethane;1-[2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]phenyl]nonan-1-one;4-methylhexan-1-ol;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]pentan-1-one;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]propan-1-one;1,1,1-trifluoroethane.

Molecular Properties

Compound Nameethane;1-[2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]phenyl]nonan-1-one;4-methylhexan-1-ol;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]pentan-1-one;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]propan-1-one;1,1,1-trifluoroethane
PubChem CID91610942
Molecular FormulaC105H138F4N4O10
Molecular Weight1692.27 g/mol
Exact Mass1691.03
IUPAC Nameethane;1-[2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]phenyl]nonan-1-one;4-methylhexan-1-ol;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]pentan-1-one;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]propan-1-one;1,1,1-trifluoroethane
SMILESCC.CC(F)(F)F.CCC(C)CCCO.CCCCCCCCOc1ccc(-c2ccc(C(=O)c3ccc(C(=O)CCCCCCCC)c(F)c3)cc2)cc1.CCCCCCCCOc1ccc(-c2ncc(C(=O)c3ccc(C(=O)CC)cc3)cn2)cc1.CCCCCCCCOc1ccc(-c2ncc(C(=O)c3ccc(C(=O)CCCC)cc3)cn2)cc1
InChIInChI=1S/C36H45FO3.C30H36N2O3.C28H32N2O3.C7H16O.C2H3F3.C2H6/c1-3-5-7-9-11-13-15-35(38)33-25-22-31(27-34(33)37)36(39)30-18-16-28(17-19-30)29-20-23-32(24-21-29)40-26-14-12-10-8-6-4-2;1-3-5-7-8-9-10-20-35-27-18-16-25(17-19-27)30-31-21-26(22-32-30)29(34)24-14-12-23(13-15-24)28(33)11-6-4-2;1-3-5-6-7-8-9-18-33-25-16-14-23(15-17-25)28-29-19-24(20-30-28)27(32)22-12-10-21(11-13-22)26(31)4-2;1-3-7(2)5-4-6-8;1-2(3,4)5;1-2/h16-25,27H,3-15,26H2,1-2H3;12-19,21-22H,3-11,20H2,1-2H3;10-17,19-20H,3-9,18H2,1-2H3;7-8H,3-6H2,1-2H3;1H3;1-2H3
InChIKeyOLXDJMKCIFWSAC-UHFFFAOYSA-N
XLogP28.99
TPSA201.90 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds51
Heavy Atoms123
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001692.27
LogP ≤ 528.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze ethane;1-[2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]phenyl]nonan-1-one;4-methylhexan-1-ol;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]pentan-1-one;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]propan-1-one;1,1,1-trifluoroethane with MolForge

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Related Compounds

4-Trifluoromethyl-benzoic acid 4-(5-hexyl-pyrimidin-2-yl)-phenyl ester
CID 13931875
2-Fluoro-4-(5-hexyl-pyrimidin-2-yl)-benzoic acid 4-(2-ethoxy-ethyl)-2,3-difluoro-phenyl ester
CID 14495709
p-(5-Nonylpyrimidin-2-yl)-phenyl p-(trifluoromethyl)-benzoate
CID 19021184
2,3-Difluoro-4-propyl-benzoic acid 4-(5-heptyl-pyrimidin-2-yl)-phenyl ester
CID 19103780
[(3S)-1-[[2-(4-methoxyphenyl)pyrimidin-5-yl]methyl]piperidin-3-yl]-(3-propan-2-yloxyphenyl)methanone
CID 25303157
[4-(5-Heptylpyrimidin-2-yl)phenyl] 4-(trifluoromethyl)benzoate
CID 13931876
[4-(5-Octylpyrimidin-2-yl)phenyl] 4-(trifluoromethyl)benzoate
CID 13931877
1-O-[4-(5-decylpyrimidin-2-yl)phenyl] 4-O-(1,1,1-trifluorooctan-2-yl) benzene-1,4-dicarboxylate
CID 14745798
1,1,1-Trifluorooctan-2-yl 4-[[4-(5-decylpyrimidin-2-yl)phenoxy]methyl]benzoate
CID 14745803
[4-(5-Ethylpyrimidin-2-yl)-2-fluorophenyl] 4-(4-prop-2-enoxyphenyl)benzoate
CID 14848773
Methyl 4-[2-[3-fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoate
CID 18945848
4-[2-[3-Fluoro-4-(2-fluorooctoxy)phenyl]pyrimidin-5-yl]benzoic acid
CID 18945861

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]phenyl]nonan-1-one;4-methylhexan-1-ol;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]pentan-1-one;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]propan-1-one;1,1,1-trifluoroethane?
The IUPAC name of ethane;1-[2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]phenyl]nonan-1-one;4-methylhexan-1-ol;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]pentan-1-one;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]propan-1-one;1,1,1-trifluoroethane (CID 91610942) is ethane;1-[2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]phenyl]nonan-1-one;4-methylhexan-1-ol;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]pentan-1-one;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]propan-1-one;1,1,1-trifluoroethane.
What is the SMILES notation for ethane;1-[2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]phenyl]nonan-1-one;4-methylhexan-1-ol;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]pentan-1-one;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]propan-1-one;1,1,1-trifluoroethane?
The canonical SMILES for ethane;1-[2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]phenyl]nonan-1-one;4-methylhexan-1-ol;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]pentan-1-one;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]propan-1-one;1,1,1-trifluoroethane is CC.CC(F)(F)F.CCC(C)CCCO.CCCCCCCCOc1ccc(-c2ccc(C(=O)c3ccc(C(=O)CCCCCCCC)c(F)c3)cc2)cc1.CCCCCCCCOc1ccc(-c2ncc(C(=O)c3ccc(C(=O)CC)cc3)cn2)cc1.CCCCCCCCOc1ccc(-c2ncc(C(=O)c3ccc(C(=O)CCCC)cc3)cn2)cc1.
What is the InChIKey of ethane;1-[2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]phenyl]nonan-1-one;4-methylhexan-1-ol;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]pentan-1-one;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]propan-1-one;1,1,1-trifluoroethane?
The InChIKey is OLXDJMKCIFWSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45FO3.C30H36N2O3.C28H32N2O3.C7H16O.C2H3F3.C2H6/c1-3-5-7-9-11-13-15-35(38)33-25-22-31(27-34(33)37)36(39)30-18-16-28(17-19-30)29-20-23-32(24-21-29)40-26-14-12-10-8-6-4-2;1-3-5-7-8-9-10-20-35-27-18-16-25(17-19-27)30-31-21-26(22-32-30)29(34)24-14-12-23(13-15-24)28(33)11-6-4-2;1-3-5-6-7-8-9-18-33-25-16-14-23(15-17-25)28-29-19-24(20-30-28)27(32)22-12-10-21(11-13-22)26(31)4-2;1-3-7(2)5-4-6-8;1-2(3,4)5;1-2/h16-25,27H,3-15,26H2,1-2H3;12-19,21-22H,3-11,20H2,1-2H3;10-17,19-20H,3-9,18H2,1-2H3;7-8H,3-6H2,1-2H3;1H3;1-2H3.
What are the key properties of ethane;1-[2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]phenyl]nonan-1-one;4-methylhexan-1-ol;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]pentan-1-one;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]propan-1-one;1,1,1-trifluoroethane?
ethane;1-[2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]phenyl]nonan-1-one;4-methylhexan-1-ol;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]pentan-1-one;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]propan-1-one;1,1,1-trifluoroethane has a molecular weight of 1692.27 g/mol, XLogP of 28.99, 51 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-fluoro-4-[4-(4-octoxyphenyl)benzoyl]phenyl]nonan-1-one;4-methylhexan-1-ol;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]pentan-1-one;1-[4-[2-(4-octoxyphenyl)pyrimidine-5-carbonyl]phenyl]propan-1-one;1,1,1-trifluoroethane is sourced from PubChem (CID 91610942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).