formaldehyde;[6-(2,2,3,3,4,4,4-heptafluorobutoxy)naphthalen-2-yl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 6-(4-methylhexoxy)pyridine-3-carboxylate;[4-(4-methylphenoxy)phenyl] acetate;2-(4-methylphenyl)-5-octylpyrimidine

C116H130F21N3O16 — CID 90944170

IUPACformaldehyde;[6-(2,2,3,3,4,4,4-heptafluorobutoxy)naphthalen-2-yl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 6-(4-methylhexoxy)pyridine-3-carboxylate;[4-(4-methylphenoxy)phenyl] acetate;2-(4-methylphenyl)-5-octylpyrimidine
SMILESC=O.CC(=O)Oc1ccc(Oc2ccc(C)cc2)cc1.CCC(C)CCCOc1ccc(C(=O)Oc2ccc(OCC(F)(F)C(F)(F)C(F)(F)F)cc2)cn1.CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.CCCCCCCCCCOc1ccc(C(=O)Oc2ccc3cc(OCC(F)(F)C(F)(F)C(F)(F)F)ccc3c2)cc1.CCCCCCCCc1cnc(-c2ccc(C)cc2)nc1
InChIInChI=1S/C31H33F7O4.C27H31F7O4.C23H24F7NO4.C19H26N2.C15H14O3.CH2O/c1-2-3-4-5-6-7-8-9-18-40-25-14-10-22(11-15-25)28(39)42-27-17-13-23-19-26(16-12-24(23)20-27)41-21-29(32,33)30(34,35)31(36,37)38;1-2-3-4-5-6-7-8-9-18-36-21-12-10-20(11-13-21)24(35)38-23-16-14-22(15-17-23)37-19-25(28,29)26(30,31)27(32,33)34;1-3-15(2)5-4-12-33-19-11-6-16(13-31-19)20(32)35-18-9-7-17(8-10-18)34-14-21(24,25)22(26,27)23(28,29)30;1-3-4-5-6-7-8-9-17-14-20-19(21-15-17)18-12-10-16(2)11-13-18;1-11-3-5-14(6-4-11)18-15-9-7-13(8-10-15)17-12(2)16;1-2/h10-17,19-20H,2-9,18,21H2,1H3;10-17H,2-9,18-19H2,1H3;6-11,13,15H,3-5,12,14H2,1-2H3;10-15H,3-9H2,1-2H3;3-10H,1-2H3;1H2
InChIKeyXHKRMMIWSUQUEW-UHFFFAOYSA-N
MW2221.28 g/mol
LogP34.03
Rot. Bonds55

About formaldehyde;[6-(2,2,3,3,4,4,4-heptafluorobutoxy)naphthalen-2-yl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 6-(4-methylhexoxy)pyridine-3-carboxylate;[4-(4-methylphenoxy)phenyl] acetate;2-(4-methylphenyl)-5-octylpyrimidine

formaldehyde;[6-(2,2,3,3,4,4,4-heptafluorobutoxy)naphthalen-2-yl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 6-(4-methylhexoxy)pyridine-3-carboxylate;[4-(4-methylphenoxy)phenyl] acetate;2-(4-methylphenyl)-5-octylpyrimidine (PubChem CID 90944170) has the molecular formula C116H130F21N3O16 and a molecular weight of 2221.28 g/mol. Its IUPAC name is formaldehyde;[6-(2,2,3,3,4,4,4-heptafluorobutoxy)naphthalen-2-yl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 6-(4-methylhexoxy)pyridine-3-carboxylate;[4-(4-methylphenoxy)phenyl] acetate;2-(4-methylphenyl)-5-octylpyrimidine.

Molecular Properties

Compound Nameformaldehyde;[6-(2,2,3,3,4,4,4-heptafluorobutoxy)naphthalen-2-yl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 6-(4-methylhexoxy)pyridine-3-carboxylate;[4-(4-methylphenoxy)phenyl] acetate;2-(4-methylphenyl)-5-octylpyrimidine
PubChem CID90944170
Molecular FormulaC116H130F21N3O16
Molecular Weight2221.28 g/mol
Exact Mass2219.91
IUPAC Nameformaldehyde;[6-(2,2,3,3,4,4,4-heptafluorobutoxy)naphthalen-2-yl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 6-(4-methylhexoxy)pyridine-3-carboxylate;[4-(4-methylphenoxy)phenyl] acetate;2-(4-methylphenyl)-5-octylpyrimidine
SMILESC=O.CC(=O)Oc1ccc(Oc2ccc(C)cc2)cc1.CCC(C)CCCOc1ccc(C(=O)Oc2ccc(OCC(F)(F)C(F)(F)C(F)(F)F)cc2)cn1.CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.CCCCCCCCCCOc1ccc(C(=O)Oc2ccc3cc(OCC(F)(F)C(F)(F)C(F)(F)F)ccc3c2)cc1.CCCCCCCCc1cnc(-c2ccc(C)cc2)nc1
InChIInChI=1S/C31H33F7O4.C27H31F7O4.C23H24F7NO4.C19H26N2.C15H14O3.CH2O/c1-2-3-4-5-6-7-8-9-18-40-25-14-10-22(11-15-25)28(39)42-27-17-13-23-19-26(16-12-24(23)20-27)41-21-29(32,33)30(34,35)31(36,37)38;1-2-3-4-5-6-7-8-9-18-36-21-12-10-20(11-13-21)24(35)38-23-16-14-22(15-17-23)37-19-25(28,29)26(30,31)27(32,33)34;1-3-15(2)5-4-12-33-19-11-6-16(13-31-19)20(32)35-18-9-7-17(8-10-18)34-14-21(24,25)22(26,27)23(28,29)30;1-3-4-5-6-7-8-9-17-14-20-19(21-15-17)18-12-10-16(2)11-13-18;1-11-3-5-14(6-4-11)18-15-9-7-13(8-10-15)17-12(2)16;1-2/h10-17,19-20H,2-9,18,21H2,1H3;10-17H,2-9,18-19H2,1H3;6-11,13,15H,3-5,12,14H2,1-2H3;10-15H,3-9H2,1-2H3;3-10H,1-2H3;1H2
InChIKeyXHKRMMIWSUQUEW-UHFFFAOYSA-N
XLogP34.03
TPSA225.55 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds55
Heavy Atoms156
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002221.28
LogP ≤ 534.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

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

Analyze formaldehyde;[6-(2,2,3,3,4,4,4-heptafluorobutoxy)naphthalen-2-yl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 6-(4-methylhexoxy)pyridine-3-carboxylate;[4-(4-methylphenoxy)phenyl] acetate;2-(4-methylphenyl)-5-octylpyrimidine with MolForge

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Related Compounds

(4-Ethoxycarbonylphenyl) 2-[4-[4,4-bis(4-fluorophenyl)butyl]piperazin-1-yl]pyridine-3-carboxylate
CID 22923302
[6-(2,2,3,3,4,4,4-Heptafluorobutoxy)naphthalen-2-yl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 6-(4-methylhexoxy)pyridine-3-carboxylate;2-(4-methylphenyl)-5-octylpyrimidine
CID 54256366
[(2R)-1,1,1-trifluorooctan-2-yl] 6-[4-(5-decylpyrimidin-2-yl)benzoyl]oxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 54451018
[4-[6-[3-(2-Prop-2-enoyloxyethoxy)-4-(3-prop-2-enoyloxypropoxy)phenyl]naphthalene-2-carbonyl]oxy-2-(trifluoromethyl)phenyl] 2-[2-(2-methylprop-2-enoyloxy)ethyl]pyrimidine-5-carboxylate
CID 66809984
Prop-2-enyl 2-[3-fluoro-4-[2-[4-(3,3,3-trifluoroprop-1-en-2-yloxycarbonyl)phenyl]benzoyl]oxyphenyl]pyrimidine-5-carboxylate
CID 67943991
[6-[(2S)-1-[(2R,3R)-2,3-difluorooctoxy]-1-oxopropan-2-yl]naphthalen-2-yl] 2-(4-octylphenyl)pyrimidine-5-carboxylate
CID 89671570
[1-[2-[2,6-Difluoro-4-(2-hexoxypyrimidin-5-yl)benzoyl]oxy-6-[4-(4-propylcyclohexyl)phenyl]naphthalen-1-yl]-6-[4-(4-propylcyclohexyl)phenyl]naphthalen-2-yl] 2,6-difluoro-4-(2-hexoxypyrimidin-5-yl)benzoate
CID 89830074
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
[(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-undecylpyrimidin-2-yl)benzoyl]oxybenzoate
CID 139608277
[(2S)-1,1,1-trifluorohexan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate
CID 139608278
[(2R)-1,1,1-trifluorooctan-2-yl] 2-methyl-4-[4-(5-octylpyrimidin-2-yl)benzoyl]oxybenzoate
CID 139608280
[(2R)-1,1,1-trifluorodecan-2-yl] 4-[4-(5-hexylpyrimidin-2-yl)benzoyl]oxy-2-methylbenzoate
CID 139608281

Frequently Asked Questions

What is the IUPAC name of formaldehyde;[6-(2,2,3,3,4,4,4-heptafluorobutoxy)naphthalen-2-yl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 6-(4-methylhexoxy)pyridine-3-carboxylate;[4-(4-methylphenoxy)phenyl] acetate;2-(4-methylphenyl)-5-octylpyrimidine?
The IUPAC name of formaldehyde;[6-(2,2,3,3,4,4,4-heptafluorobutoxy)naphthalen-2-yl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 6-(4-methylhexoxy)pyridine-3-carboxylate;[4-(4-methylphenoxy)phenyl] acetate;2-(4-methylphenyl)-5-octylpyrimidine (CID 90944170) is formaldehyde;[6-(2,2,3,3,4,4,4-heptafluorobutoxy)naphthalen-2-yl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 6-(4-methylhexoxy)pyridine-3-carboxylate;[4-(4-methylphenoxy)phenyl] acetate;2-(4-methylphenyl)-5-octylpyrimidine.
What is the SMILES notation for formaldehyde;[6-(2,2,3,3,4,4,4-heptafluorobutoxy)naphthalen-2-yl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 6-(4-methylhexoxy)pyridine-3-carboxylate;[4-(4-methylphenoxy)phenyl] acetate;2-(4-methylphenyl)-5-octylpyrimidine?
The canonical SMILES for formaldehyde;[6-(2,2,3,3,4,4,4-heptafluorobutoxy)naphthalen-2-yl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 6-(4-methylhexoxy)pyridine-3-carboxylate;[4-(4-methylphenoxy)phenyl] acetate;2-(4-methylphenyl)-5-octylpyrimidine is C=O.CC(=O)Oc1ccc(Oc2ccc(C)cc2)cc1.CCC(C)CCCOc1ccc(C(=O)Oc2ccc(OCC(F)(F)C(F)(F)C(F)(F)F)cc2)cn1.CCCCCCCCCCOc1ccc(C(=O)Oc2ccc(OCC(F)(F)C(F)(F)C(F)(F)F)cc2)cc1.CCCCCCCCCCOc1ccc(C(=O)Oc2ccc3cc(OCC(F)(F)C(F)(F)C(F)(F)F)ccc3c2)cc1.CCCCCCCCc1cnc(-c2ccc(C)cc2)nc1.
What is the InChIKey of formaldehyde;[6-(2,2,3,3,4,4,4-heptafluorobutoxy)naphthalen-2-yl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 6-(4-methylhexoxy)pyridine-3-carboxylate;[4-(4-methylphenoxy)phenyl] acetate;2-(4-methylphenyl)-5-octylpyrimidine?
The InChIKey is XHKRMMIWSUQUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F7O4.C27H31F7O4.C23H24F7NO4.C19H26N2.C15H14O3.CH2O/c1-2-3-4-5-6-7-8-9-18-40-25-14-10-22(11-15-25)28(39)42-27-17-13-23-19-26(16-12-24(23)20-27)41-21-29(32,33)30(34,35)31(36,37)38;1-2-3-4-5-6-7-8-9-18-36-21-12-10-20(11-13-21)24(35)38-23-16-14-22(15-17-23)37-19-25(28,29)26(30,31)27(32,33)34;1-3-15(2)5-4-12-33-19-11-6-16(13-31-19)20(32)35-18-9-7-17(8-10-18)34-14-21(24,25)22(26,27)23(28,29)30;1-3-4-5-6-7-8-9-17-14-20-19(21-15-17)18-12-10-16(2)11-13-18;1-11-3-5-14(6-4-11)18-15-9-7-13(8-10-15)17-12(2)16;1-2/h10-17,19-20H,2-9,18,21H2,1H3;10-17H,2-9,18-19H2,1H3;6-11,13,15H,3-5,12,14H2,1-2H3;10-15H,3-9H2,1-2H3;3-10H,1-2H3;1H2.
What are the key properties of formaldehyde;[6-(2,2,3,3,4,4,4-heptafluorobutoxy)naphthalen-2-yl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 6-(4-methylhexoxy)pyridine-3-carboxylate;[4-(4-methylphenoxy)phenyl] acetate;2-(4-methylphenyl)-5-octylpyrimidine?
formaldehyde;[6-(2,2,3,3,4,4,4-heptafluorobutoxy)naphthalen-2-yl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 6-(4-methylhexoxy)pyridine-3-carboxylate;[4-(4-methylphenoxy)phenyl] acetate;2-(4-methylphenyl)-5-octylpyrimidine has a molecular weight of 2221.28 g/mol, XLogP of 34.03, 55 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for formaldehyde;[6-(2,2,3,3,4,4,4-heptafluorobutoxy)naphthalen-2-yl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 4-decoxybenzoate;[4-(2,2,3,3,4,4,4-heptafluorobutoxy)phenyl] 6-(4-methylhexoxy)pyridine-3-carboxylate;[4-(4-methylphenoxy)phenyl] acetate;2-(4-methylphenyl)-5-octylpyrimidine is sourced from PubChem (CID 90944170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).