6-(4-hexoxybenzoyl)oxyhexa-2,4-diynyl 4-hexoxybenzoate;6-(2,3,4,5,6-pentafluorobenzoyl)oxyhexa-2,4-diynyl 2,3,4,5,6-pentafluorobenzoate

C52H42F10O10 — CID 139117276

IUPAC6-(4-hexoxybenzoyl)oxyhexa-2,4-diynyl 4-hexoxybenzoate;6-(2,3,4,5,6-pentafluorobenzoyl)oxyhexa-2,4-diynyl 2,3,4,5,6-pentafluorobenzoate
SMILESCCCCCCOc1ccc(C(=O)OCC#CC#CCOC(=O)c2ccc(OCCCCCC)cc2)cc1.O=C(OCC#CC#CCOC(=O)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C32H38O6.C20H4F10O4/c1-3-5-7-11-23-35-29-19-15-27(16-20-29)31(33)37-25-13-9-10-14-26-38-32(34)28-17-21-30(22-18-28)36-24-12-8-6-4-2;21-9-7(10(22)14(26)17(29)13(9)25)19(31)33-5-3-1-2-4-6-34-20(32)8-11(23)15(27)18(30)16(28)12(8)24/h15-22H,3-8,11-12,23-26H2,1-2H3;5-6H2
InChIKeyMDSIABXQKCIKCU-UHFFFAOYSA-N
MW1016.88 g/mol
LogP10.72
Rot. Bonds20

About 6-(4-hexoxybenzoyl)oxyhexa-2,4-diynyl 4-hexoxybenzoate;6-(2,3,4,5,6-pentafluorobenzoyl)oxyhexa-2,4-diynyl 2,3,4,5,6-pentafluorobenzoate

6-(4-hexoxybenzoyl)oxyhexa-2,4-diynyl 4-hexoxybenzoate;6-(2,3,4,5,6-pentafluorobenzoyl)oxyhexa-2,4-diynyl 2,3,4,5,6-pentafluorobenzoate (PubChem CID 139117276) has the molecular formula C52H42F10O10 and a molecular weight of 1016.88 g/mol. Its IUPAC name is 6-(4-hexoxybenzoyl)oxyhexa-2,4-diynyl 4-hexoxybenzoate;6-(2,3,4,5,6-pentafluorobenzoyl)oxyhexa-2,4-diynyl 2,3,4,5,6-pentafluorobenzoate.

Molecular Properties

Compound Name6-(4-hexoxybenzoyl)oxyhexa-2,4-diynyl 4-hexoxybenzoate;6-(2,3,4,5,6-pentafluorobenzoyl)oxyhexa-2,4-diynyl 2,3,4,5,6-pentafluorobenzoate
PubChem CID139117276
Molecular FormulaC52H42F10O10
Molecular Weight1016.88 g/mol
Exact Mass1016.26
IUPAC Name6-(4-hexoxybenzoyl)oxyhexa-2,4-diynyl 4-hexoxybenzoate;6-(2,3,4,5,6-pentafluorobenzoyl)oxyhexa-2,4-diynyl 2,3,4,5,6-pentafluorobenzoate
SMILESCCCCCCOc1ccc(C(=O)OCC#CC#CCOC(=O)c2ccc(OCCCCCC)cc2)cc1.O=C(OCC#CC#CCOC(=O)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C32H38O6.C20H4F10O4/c1-3-5-7-11-23-35-29-19-15-27(16-20-29)31(33)37-25-13-9-10-14-26-38-32(34)28-17-21-30(22-18-28)36-24-12-8-6-4-2;21-9-7(10(22)14(26)17(29)13(9)25)19(31)33-5-3-1-2-4-6-34-20(32)8-11(23)15(27)18(30)16(28)12(8)24/h15-22H,3-8,11-12,23-26H2,1-2H3;5-6H2
InChIKeyMDSIABXQKCIKCU-UHFFFAOYSA-N
XLogP10.72
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001016.88
LogP ≤ 510.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 6-(4-hexoxybenzoyl)oxyhexa-2,4-diynyl 4-hexoxybenzoate;6-(2,3,4,5,6-pentafluorobenzoyl)oxyhexa-2,4-diynyl 2,3,4,5,6-pentafluorobenzoate with MolForge

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Related Compounds

ethyl 4-octoxybenzoate
CID 18955745
ethyl 4-decoxybenzoate
CID 3706251
[3-(4-decoxybenzoyl)oxy-2,2-bis[(4-decoxybenzoyl)oxymethyl]propyl] 4-decoxybenzoate
CID 100970929
prop-2-ynyl 4-[(4-dodecoxyphenyl)diazenyl]benzoate
CID 86244985
2-methoxyethyl 4-decoxybenzoate
CID 54021370
(4-hexoxybenzoyl) 4-hexoxybenzoate
CID 71407529
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689
7-bromoheptyl 4-decoxybenzoate
CID 176548793
[2-(4-hexoxyphenyl)-2-oxoethyl] 4-octoxybenzoate
CID 5126571
octyl 4-[2-(4-tert-butylphenoxy)ethoxy]benzoate
CID 135297906
6-(3,4,5-triheptoxybenzoyl)oxyhexa-2,4-diynyl 3,4,5-triheptoxybenzoate
CID 101262341
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037

Frequently Asked Questions

What is the IUPAC name of 6-(4-hexoxybenzoyl)oxyhexa-2,4-diynyl 4-hexoxybenzoate;6-(2,3,4,5,6-pentafluorobenzoyl)oxyhexa-2,4-diynyl 2,3,4,5,6-pentafluorobenzoate?
The IUPAC name of 6-(4-hexoxybenzoyl)oxyhexa-2,4-diynyl 4-hexoxybenzoate;6-(2,3,4,5,6-pentafluorobenzoyl)oxyhexa-2,4-diynyl 2,3,4,5,6-pentafluorobenzoate (CID 139117276) is 6-(4-hexoxybenzoyl)oxyhexa-2,4-diynyl 4-hexoxybenzoate;6-(2,3,4,5,6-pentafluorobenzoyl)oxyhexa-2,4-diynyl 2,3,4,5,6-pentafluorobenzoate.
What is the SMILES notation for 6-(4-hexoxybenzoyl)oxyhexa-2,4-diynyl 4-hexoxybenzoate;6-(2,3,4,5,6-pentafluorobenzoyl)oxyhexa-2,4-diynyl 2,3,4,5,6-pentafluorobenzoate?
The canonical SMILES for 6-(4-hexoxybenzoyl)oxyhexa-2,4-diynyl 4-hexoxybenzoate;6-(2,3,4,5,6-pentafluorobenzoyl)oxyhexa-2,4-diynyl 2,3,4,5,6-pentafluorobenzoate is CCCCCCOc1ccc(C(=O)OCC#CC#CCOC(=O)c2ccc(OCCCCCC)cc2)cc1.O=C(OCC#CC#CCOC(=O)c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 6-(4-hexoxybenzoyl)oxyhexa-2,4-diynyl 4-hexoxybenzoate;6-(2,3,4,5,6-pentafluorobenzoyl)oxyhexa-2,4-diynyl 2,3,4,5,6-pentafluorobenzoate?
The InChIKey is MDSIABXQKCIKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38O6.C20H4F10O4/c1-3-5-7-11-23-35-29-19-15-27(16-20-29)31(33)37-25-13-9-10-14-26-38-32(34)28-17-21-30(22-18-28)36-24-12-8-6-4-2;21-9-7(10(22)14(26)17(29)13(9)25)19(31)33-5-3-1-2-4-6-34-20(32)8-11(23)15(27)18(30)16(28)12(8)24/h15-22H,3-8,11-12,23-26H2,1-2H3;5-6H2.
What are the key properties of 6-(4-hexoxybenzoyl)oxyhexa-2,4-diynyl 4-hexoxybenzoate;6-(2,3,4,5,6-pentafluorobenzoyl)oxyhexa-2,4-diynyl 2,3,4,5,6-pentafluorobenzoate?
6-(4-hexoxybenzoyl)oxyhexa-2,4-diynyl 4-hexoxybenzoate;6-(2,3,4,5,6-pentafluorobenzoyl)oxyhexa-2,4-diynyl 2,3,4,5,6-pentafluorobenzoate has a molecular weight of 1016.88 g/mol, XLogP of 10.72, 20 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-hexoxybenzoyl)oxyhexa-2,4-diynyl 4-hexoxybenzoate;6-(2,3,4,5,6-pentafluorobenzoyl)oxyhexa-2,4-diynyl 2,3,4,5,6-pentafluorobenzoate is sourced from PubChem (CID 139117276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).