3,5-bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]-1,2-oxazole

C35H21F30NO3 — CID 122376198

IUPAC3,5-bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]-1,2-oxazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)on2)cc1
InChIInChI=1S/C35H21F30NO3/c36-22(37,24(40,41)26(44,45)28(48,49)30(52,53)32(56,57)34(60,61)62)11-1-13-67-18-7-3-16(4-8-18)20-15-21(69-66-20)17-5-9-19(10-6-17)68-14-2-12-23(38,39)25(42,43)27(46,47)29(50,51)31(54,55)33(58,59)35(63,64)65/h3-10,15H,1-2,11-14H2
InChIKeyLKJUXZXCVYJXPV-UHFFFAOYSA-N
MW1073.50 g/mol
LogP15.07
Rot. Bonds22

About 3,5-bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]-1,2-oxazole

3,5-bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]-1,2-oxazole (PubChem CID 122376198) has the molecular formula C35H21F30NO3 and a molecular weight of 1073.50 g/mol. Its IUPAC name is 3,5-bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]-1,2-oxazole.

Molecular Properties

Compound Name3,5-bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]-1,2-oxazole
PubChem CID122376198
Molecular FormulaC35H21F30NO3
Molecular Weight1073.50 g/mol
Exact Mass1073.10
IUPAC Name3,5-bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]-1,2-oxazole
SMILESFC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)on2)cc1
InChIInChI=1S/C35H21F30NO3/c36-22(37,24(40,41)26(44,45)28(48,49)30(52,53)32(56,57)34(60,61)62)11-1-13-67-18-7-3-16(4-8-18)20-15-21(69-66-20)17-5-9-19(10-6-17)68-14-2-12-23(38,39)25(42,43)27(46,47)29(50,51)31(54,55)33(58,59)35(63,64)65/h3-10,15H,1-2,11-14H2
InChIKeyLKJUXZXCVYJXPV-UHFFFAOYSA-N
XLogP15.07
TPSA44.49 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001073.50
LogP ≤ 515.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 55717
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Isoxazole, 5-(7-(4-(4,5-dihydro-4,4-dimethyl-2-oxazolyl)phenoxy)heptyl)-3-methyl-
CID 515336
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-fluorophenoxy)pentyl)-3-methyl-
CID 5271222
Isoxazole, 5-(5-(4-(4,5-dihydro-2-oxazolyl)-2-(trifluoromethyl)phenoxy)pentyl)-3-methyl-
CID 5271225
Isoxazole, 5-(5-(2-(difluoromethyl)-4-(4,5-dihydro-2-oxazolyl)phenoxy)pentyl)-3-methyl-
CID 5271235
5-[5-[4-(4,5-Dihydrooxazol-2-yl)-2,6-difluoro-phenoxy]pentyl]-3-methyl-isoxazole
CID 5271686
Isoxazole, 5-(6-(4-(4,5-dihydro-2-oxazolyl)phenoxy)hexyl)-3-methyl-
CID 5272156
5-[3-[2,6-Dimethyl-4-[4-(trifluoromethyl)phenyl]phenoxy]propyl]-3-methyl-isoxazole
CID 515993
5-[(4-Fluorophenoxy)methyl]-3-phenyl-1,2-oxazole
CID 1480817
3,4-Bis(4-methoxyphenyl)-5-methylisoxazole
CID 3954928
3-(4-Butoxy-phenyl)-isoxazole
CID 11378954

Frequently Asked Questions

What is the IUPAC name of 3,5-bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]-1,2-oxazole?
The IUPAC name of 3,5-bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]-1,2-oxazole (CID 122376198) is 3,5-bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]-1,2-oxazole.
What is the SMILES notation for 3,5-bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]-1,2-oxazole?
The canonical SMILES for 3,5-bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]-1,2-oxazole is FC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)CCCOc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc3)on2)cc1.
What is the InChIKey of 3,5-bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]-1,2-oxazole?
The InChIKey is LKJUXZXCVYJXPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H21F30NO3/c36-22(37,24(40,41)26(44,45)28(48,49)30(52,53)32(56,57)34(60,61)62)11-1-13-67-18-7-3-16(4-8-18)20-15-21(69-66-20)17-5-9-19(10-6-17)68-14-2-12-23(38,39)25(42,43)27(46,47)29(50,51)31(54,55)33(58,59)35(63,64)65/h3-10,15H,1-2,11-14H2.
What are the key properties of 3,5-bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]-1,2-oxazole?
3,5-bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]-1,2-oxazole has a molecular weight of 1073.50 g/mol, XLogP of 15.07, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-bis[4-(4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluorodecoxy)phenyl]-1,2-oxazole is sourced from PubChem (CID 122376198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).