1,1,1,3,3-pentafluorobutan-2-yl 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate

C20H23F5O5 — CID 170402377

IUPAC1,1,1,3,3-pentafluorobutan-2-yl 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
SMILESC=C(C)C(=O)OCCCCOc1ccc(C(=O)OC(C(C)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C20H23F5O5/c1-12(2)16(26)29-10-6-5-9-28-15-8-7-14(11-13(15)3)17(27)30-18(19(4,21)22)20(23,24)25/h7-8,11,18H,1,5-6,9-10H2,2-4H3
InChIKeyZROHSNRDNZAVLY-UHFFFAOYSA-N
MW438.39 g/mol
LogP5.02
Rot. Bonds10

About 1,1,1,3,3-pentafluorobutan-2-yl 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate

1,1,1,3,3-pentafluorobutan-2-yl 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate (PubChem CID 170402377) has the molecular formula C20H23F5O5 and a molecular weight of 438.39 g/mol. Its IUPAC name is 1,1,1,3,3-pentafluorobutan-2-yl 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate.

Molecular Properties

Compound Name1,1,1,3,3-pentafluorobutan-2-yl 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
PubChem CID170402377
Molecular FormulaC20H23F5O5
Molecular Weight438.39 g/mol
Exact Mass438.15
IUPAC Name1,1,1,3,3-pentafluorobutan-2-yl 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
SMILESC=C(C)C(=O)OCCCCOc1ccc(C(=O)OC(C(C)(F)F)C(F)(F)F)cc1C
InChIInChI=1S/C20H23F5O5/c1-12(2)16(26)29-10-6-5-9-28-15-8-7-14(11-13(15)3)17(27)30-18(19(4,21)22)20(23,24)25/h7-8,11,18H,1,5-6,9-10H2,2-4H3
InChIKeyZROHSNRDNZAVLY-UHFFFAOYSA-N
XLogP5.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.39
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[10-(2-methylprop-2-enoyloxy)decoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[9-(2-methylprop-2-enoyloxy)nonoxy]benzoate;[4-(4-ethylphenoxy)carbonylphenyl] 3-methyl-4-[8-(2-methylprop-2-enoyloxy)octoxy]benzoate
CID 160648540
1,1,3,3,3-pentafluoro-2-[5-iodo-2-[4-(2-methylprop-2-enoyloxy)butoxy]benzoyl]oxypropane-1-sulfonic acid
CID 170402093
[4-(4-butylphenoxy)carbonylphenyl] 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate
CID 90265947
3-[2-methyl-4-[3-[4-(2-methylprop-2-enoyloxy)phenyl]phenyl]phenoxy]propyl 2-methylprop-2-enoate
CID 170186197
1-(4-butoxy-3-methylphenyl)-2,2,2-trifluoroethanone
CID 91656292
4-(2-fluoroethoxy)-3-methylbenzoic acid
CID 107673859
5-(2-methylprop-2-enoyloxy)pentyl 3-chloro-4-hydroxybenzoate
CID 11267383
3-[2-(4-methoxy-3-methylphenyl)-2-oxoethoxy]sulfonylpropyl 2-methylprop-2-enoate
CID 170058324
3-methyl-4-[3-(2,2,2-trifluoroethoxy)propoxy]benzoic acid
CID 104651426
[2-fluoro-4-[4-[2-(2-methylprop-2-enoyloxy)ethoxy]phenyl]phenyl] 3,4-bis[3-(2-methylprop-2-enoyloxy)propoxy]benzoate
CID 134529051
[3-fluoro-4-[4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoyl]oxyphenyl] 4-[12-(2-methylprop-2-enoyloxy)dodecoxy]benzoate
CID 157155566
[2,5-difluoro-4-[4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoyl]oxyphenyl] 4-[14-(2-methylprop-2-enoyloxy)tetradecoxy]benzoate
CID 159593247

Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3-pentafluorobutan-2-yl 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate?
The IUPAC name of 1,1,1,3,3-pentafluorobutan-2-yl 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate (CID 170402377) is 1,1,1,3,3-pentafluorobutan-2-yl 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate.
What is the SMILES notation for 1,1,1,3,3-pentafluorobutan-2-yl 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate?
The canonical SMILES for 1,1,1,3,3-pentafluorobutan-2-yl 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate is C=C(C)C(=O)OCCCCOc1ccc(C(=O)OC(C(C)(F)F)C(F)(F)F)cc1C.
What is the InChIKey of 1,1,1,3,3-pentafluorobutan-2-yl 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate?
The InChIKey is ZROHSNRDNZAVLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F5O5/c1-12(2)16(26)29-10-6-5-9-28-15-8-7-14(11-13(15)3)17(27)30-18(19(4,21)22)20(23,24)25/h7-8,11,18H,1,5-6,9-10H2,2-4H3.
What are the key properties of 1,1,1,3,3-pentafluorobutan-2-yl 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate?
1,1,1,3,3-pentafluorobutan-2-yl 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate has a molecular weight of 438.39 g/mol, XLogP of 5.02, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3-pentafluorobutan-2-yl 3-methyl-4-[4-(2-methylprop-2-enoyloxy)butoxy]benzoate is sourced from PubChem (CID 170402377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).