1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,16,16,16-nonacosafluorohexadecyl 3-(4-methoxyphenyl)prop-2-enoate

C26H13F29O3 — CID 139617680

IUPAC1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,16,16,16-nonacosafluorohexadecyl 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F)cc1
InChIInChI=1S/C26H13F29O3/c1-57-11-5-2-10(3-6-11)4-7-12(56)58-26(54,55)25(52,53)24(50,51)23(48,49)22(46,47)21(44,45)20(42,43)19(40,41)18(38,39)17(36,37)16(34,35)15(32,33)13(27,28)8-9-14(29,30)31/h2-7H,8-9H2,1H3
InChIKeyQGLBNVQHTHZQKL-UHFFFAOYSA-N
MW924.33 g/mol
LogP11.81
Rot. Bonds18

About 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,16,16,16-nonacosafluorohexadecyl 3-(4-methoxyphenyl)prop-2-enoate

1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,16,16,16-nonacosafluorohexadecyl 3-(4-methoxyphenyl)prop-2-enoate (PubChem CID 139617680) has the molecular formula C26H13F29O3 and a molecular weight of 924.33 g/mol. Its IUPAC name is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,16,16,16-nonacosafluorohexadecyl 3-(4-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,16,16,16-nonacosafluorohexadecyl 3-(4-methoxyphenyl)prop-2-enoate
PubChem CID139617680
Molecular FormulaC26H13F29O3
Molecular Weight924.33 g/mol
Exact Mass924.04
IUPAC Name1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,16,16,16-nonacosafluorohexadecyl 3-(4-methoxyphenyl)prop-2-enoate
SMILESCOc1ccc(C=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F)cc1
InChIInChI=1S/C26H13F29O3/c1-57-11-5-2-10(3-6-11)4-7-12(56)58-26(54,55)25(52,53)24(50,51)23(48,49)22(46,47)21(44,45)20(42,43)19(40,41)18(38,39)17(36,37)16(34,35)15(32,33)13(27,28)8-9-14(29,30)31/h2-7H,8-9H2,1H3
InChIKeyQGLBNVQHTHZQKL-UHFFFAOYSA-N
XLogP11.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500924.33
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,16,16,16-nonacosafluorohexadecyl 3-(4-methoxyphenyl)prop-2-enoate with MolForge

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Related Compounds

methyl (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 641297
(4-methoxyphenyl) (E)-3-(4-methoxyphenyl)prop-2-enoate
CID 774853
methyl 3-(4-methoxyphenyl)prop-2-eneperoxoate
CID 87945144
CID 59090938
CID 59090938
(4-methoxyphenyl) 3-(4-fluorophenyl)prop-2-enoate
CID 724777
(4-fluorophenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 1328070
tert-butyl (E)-3-(4-methoxyphenyl)prop-2-eneperoxoate
CID 142376827
(4-methoxyphenyl) (E)-3-(4-fluorophenyl)prop-2-enoate
CID 724778
4-[3-(4-methoxyphenyl)prop-2-enoyloxy]but-2-ynyl 3-(4-methoxyphenyl)prop-2-enoate
CID 5113782
(E)-3-(4-methoxyphenyl)-N-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]prop-2-enamide
CID 102270516
(4-formylphenyl) 3-(4-methoxyphenyl)prop-2-enoate
CID 71945324
methoxycarbonyl 3-(4-methoxyphenyl)prop-2-enoate
CID 54117428

Frequently Asked Questions

What is the IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,16,16,16-nonacosafluorohexadecyl 3-(4-methoxyphenyl)prop-2-enoate?
The IUPAC name of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,16,16,16-nonacosafluorohexadecyl 3-(4-methoxyphenyl)prop-2-enoate (CID 139617680) is 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,16,16,16-nonacosafluorohexadecyl 3-(4-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,16,16,16-nonacosafluorohexadecyl 3-(4-methoxyphenyl)prop-2-enoate?
The canonical SMILES for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,16,16,16-nonacosafluorohexadecyl 3-(4-methoxyphenyl)prop-2-enoate is COc1ccc(C=CC(=O)OC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCC(F)(F)F)cc1.
What is the InChIKey of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,16,16,16-nonacosafluorohexadecyl 3-(4-methoxyphenyl)prop-2-enoate?
The InChIKey is QGLBNVQHTHZQKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H13F29O3/c1-57-11-5-2-10(3-6-11)4-7-12(56)58-26(54,55)25(52,53)24(50,51)23(48,49)22(46,47)21(44,45)20(42,43)19(40,41)18(38,39)17(36,37)16(34,35)15(32,33)13(27,28)8-9-14(29,30)31/h2-7H,8-9H2,1H3.
What are the key properties of 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,16,16,16-nonacosafluorohexadecyl 3-(4-methoxyphenyl)prop-2-enoate?
1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,16,16,16-nonacosafluorohexadecyl 3-(4-methoxyphenyl)prop-2-enoate has a molecular weight of 924.33 g/mol, XLogP of 11.81, 18 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,13,13,16,16,16-nonacosafluorohexadecyl 3-(4-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 139617680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).