[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

C73H83F14N3O8 — CID 54256366

IUPAC[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
SMILESCCC(C)CCCOc1ccc(C(=O)Oc2ccc(OCC(F)(F)C(F)(F)C(F)(F)F)cc2)cn1.CCCCCCCCCCOc1ccc(C(=O)Oc2ccc3cc(OCC(F)(F)C(F)(F)C(F)(F)F)ccc3c2)cc1.CCCCCCCCc1cnc(-c2ccc(C)cc2)nc1
InChIInChI=1S/C31H33F7O4.C23H24F7NO4.C19H26N2/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;1-3-15(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/h10-17,19-20H,2-9,18,21H2,1H3;6-11,13,15H,3-5,12,14H2,1-2H3;10-15H,3-9H2,1-2H3
InChIKeyRAJAXYXMAXFPCR-UHFFFAOYSA-N
MW1396.45 g/mol
LogP21.86
Rot. Bonds36

About [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

[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 (PubChem CID 54256366) has the molecular formula C73H83F14N3O8 and a molecular weight of 1396.45 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID54256366
Molecular FormulaC73H83F14N3O8
Molecular Weight1396.45 g/mol
Exact Mass1395.60
IUPAC Name[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
SMILESCCC(C)CCCOc1ccc(C(=O)Oc2ccc(OCC(F)(F)C(F)(F)C(F)(F)F)cc2)cn1.CCCCCCCCCCOc1ccc(C(=O)Oc2ccc3cc(OCC(F)(F)C(F)(F)C(F)(F)F)ccc3c2)cc1.CCCCCCCCc1cnc(-c2ccc(C)cc2)nc1
InChIInChI=1S/C31H33F7O4.C23H24F7NO4.C19H26N2/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;1-3-15(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/h10-17,19-20H,2-9,18,21H2,1H3;6-11,13,15H,3-5,12,14H2,1-2H3;10-15H,3-9H2,1-2H3
InChIKeyRAJAXYXMAXFPCR-UHFFFAOYSA-N
XLogP21.86
TPSA128.19 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds36
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001396.45
LogP ≤ 521.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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 [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 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
[4-(1,1,1-Trifluorodecan-2-yloxycarbonyl)phenyl] 2-(4-undecylphenyl)pyrimidine-5-carboxylate
CID 53670757
[4-(1,1,1-Trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-undecylphenyl)pyrimidine-5-carboxylate
CID 53890647
[4-(1,1,1-Trifluorodecan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate
CID 54198565
[(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-(1,1,1-Trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-decylphenyl)pyrimidine-5-carboxylate
CID 54464146
[4-[Difluoro-(3,4,5-trifluorophenoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[5-(4-pentylcyclohexyl)pyrimidin-2-yl]benzoate
CID 58383305
[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
[4-(1,1,1-Trifluorooctan-2-yloxycarbonyl)phenyl] 2-(4-nonylphenyl)pyrimidine-5-carboxylate
CID 67877080
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
4-O-[4-(5-prop-2-enoxycarbonylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate
CID 67943993
4-O-[2-fluoro-4-(5-prop-2-enoxycarbonylpyrimidin-2-yl)phenyl] 1-O-(3,3,3-trifluoroprop-1-en-2-yl) 2-fluoro-3-phenylbenzene-1,4-dicarboxylate
CID 67943995

Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCC(C)CCCOc1ccc(C(=O)Oc2ccc(OCC(F)(F)C(F)(F)C(F)(F)F)cc2)cn1.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 [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?
The InChIKey is RAJAXYXMAXFPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F7O4.C23H24F7NO4.C19H26N2/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;1-3-15(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/h10-17,19-20H,2-9,18,21H2,1H3;6-11,13,15H,3-5,12,14H2,1-2H3;10-15H,3-9H2,1-2H3.
What are the key properties of [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?
[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 has a molecular weight of 1396.45 g/mol, XLogP of 21.86, 36 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 54256366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).