[4-[difluoro-(4-pentylcyclohexen-1-yl)oxymethyl]-2,3-difluorophenyl] 4-(1,1-difluoroethyl)-2,3-difluorobenzoate

C27H26F8O3 — CID 20576327

IUPAC[4-[difluoro-(4-pentylcyclohexen-1-yl)oxymethyl]-2,3-difluorophenyl] 4-(1,1-difluoroethyl)-2,3-difluorobenzoate
SMILESCCCCCC1CC=C(OC(F)(F)c2ccc(OC(=O)c3ccc(C(C)(F)F)c(F)c3F)c(F)c2F)CC1
InChIInChI=1S/C27H26F8O3/c1-3-4-5-6-15-7-9-16(10-8-15)38-27(34,35)19-13-14-20(24(31)23(19)30)37-25(36)17-11-12-18(26(2,32)33)22(29)21(17)28/h9,11-15H,3-8,10H2,1-2H3
InChIKeyXFAUKTLQPSXMIG-UHFFFAOYSA-N
MW550.49 g/mol
LogP8.90
Rot. Bonds10

About [4-[difluoro-(4-pentylcyclohexen-1-yl)oxymethyl]-2,3-difluorophenyl] 4-(1,1-difluoroethyl)-2,3-difluorobenzoate

[4-[difluoro-(4-pentylcyclohexen-1-yl)oxymethyl]-2,3-difluorophenyl] 4-(1,1-difluoroethyl)-2,3-difluorobenzoate (PubChem CID 20576327) has the molecular formula C27H26F8O3 and a molecular weight of 550.49 g/mol. Its IUPAC name is [4-[difluoro-(4-pentylcyclohexen-1-yl)oxymethyl]-2,3-difluorophenyl] 4-(1,1-difluoroethyl)-2,3-difluorobenzoate.

Molecular Properties

Compound Name[4-[difluoro-(4-pentylcyclohexen-1-yl)oxymethyl]-2,3-difluorophenyl] 4-(1,1-difluoroethyl)-2,3-difluorobenzoate
PubChem CID20576327
Molecular FormulaC27H26F8O3
Molecular Weight550.49 g/mol
Exact Mass550.18
IUPAC Name[4-[difluoro-(4-pentylcyclohexen-1-yl)oxymethyl]-2,3-difluorophenyl] 4-(1,1-difluoroethyl)-2,3-difluorobenzoate
SMILESCCCCCC1CC=C(OC(F)(F)c2ccc(OC(=O)c3ccc(C(C)(F)F)c(F)c3F)c(F)c2F)CC1
InChIInChI=1S/C27H26F8O3/c1-3-4-5-6-15-7-9-16(10-8-15)38-27(34,35)19-13-14-20(24(31)23(19)30)37-25(36)17-11-12-18(26(2,32)33)22(29)21(17)28/h9,11-15H,3-8,10H2,1-2H3
InChIKeyXFAUKTLQPSXMIG-UHFFFAOYSA-N
XLogP8.90
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.49
LogP ≤ 58.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-propylphenyl) 2,3-difluoro-4-(4-pentylcyclohexen-1-yl)benzoate
CID 19103534
[4-(4-decylcyclohexanecarbonyl)oxy-2,3-difluorophenyl] 4-decylcyclohexane-1-carboxylate
CID 19792982
[2,3-difluoro-4-(4-nonylcyclohexanecarbonyl)oxyphenyl] 4-nonylcyclohexane-1-carboxylate
CID 19793037
[4-[4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-nonoxybenzoate
CID 54225781
[4-[(E)-4-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-undecoxybenzoate
CID 67857417
[4-[1-(4-pentylcyclohexyl)but-3-enyl]phenyl] 2,3-difluoro-4-octoxybenzoate
CID 67857218
(4-pentylphenyl) 4-[2-(4-butylcyclohexyl)ethyl]-2,3-difluorobenzoate
CID 139775833
(2,3-difluoro-4-heptoxyphenyl) 4-pentylcyclohexane-1-carboxylate
CID 19103478
[2,3-difluoro-4-[(E)-prop-1-enoxy]phenyl] 4-pentylcyclohexane-1-carboxylate
CID 90161481
[2,3-difluoro-4-(4-propylcyclohexyl)oxyphenyl] 4-pentylcyclohexane-1-carboxylate
CID 70398741
(4-ethenylcyclohexyl) 4-[(2,3-difluoro-4-methylphenyl)-difluoromethoxy]cyclohex-3-ene-1-carboxylate
CID 20576329
[4-[4-(2,3-difluoro-4-methylphenyl)cyclohexen-1-yl]-2,3-difluorophenyl] 2,3-difluoro-4-hexoxybenzoate
CID 88856521

Frequently Asked Questions

What is the IUPAC name of [4-[difluoro-(4-pentylcyclohexen-1-yl)oxymethyl]-2,3-difluorophenyl] 4-(1,1-difluoroethyl)-2,3-difluorobenzoate?
The IUPAC name of [4-[difluoro-(4-pentylcyclohexen-1-yl)oxymethyl]-2,3-difluorophenyl] 4-(1,1-difluoroethyl)-2,3-difluorobenzoate (CID 20576327) is [4-[difluoro-(4-pentylcyclohexen-1-yl)oxymethyl]-2,3-difluorophenyl] 4-(1,1-difluoroethyl)-2,3-difluorobenzoate.
What is the SMILES notation for [4-[difluoro-(4-pentylcyclohexen-1-yl)oxymethyl]-2,3-difluorophenyl] 4-(1,1-difluoroethyl)-2,3-difluorobenzoate?
The canonical SMILES for [4-[difluoro-(4-pentylcyclohexen-1-yl)oxymethyl]-2,3-difluorophenyl] 4-(1,1-difluoroethyl)-2,3-difluorobenzoate is CCCCCC1CC=C(OC(F)(F)c2ccc(OC(=O)c3ccc(C(C)(F)F)c(F)c3F)c(F)c2F)CC1.
What is the InChIKey of [4-[difluoro-(4-pentylcyclohexen-1-yl)oxymethyl]-2,3-difluorophenyl] 4-(1,1-difluoroethyl)-2,3-difluorobenzoate?
The InChIKey is XFAUKTLQPSXMIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F8O3/c1-3-4-5-6-15-7-9-16(10-8-15)38-27(34,35)19-13-14-20(24(31)23(19)30)37-25(36)17-11-12-18(26(2,32)33)22(29)21(17)28/h9,11-15H,3-8,10H2,1-2H3.
What are the key properties of [4-[difluoro-(4-pentylcyclohexen-1-yl)oxymethyl]-2,3-difluorophenyl] 4-(1,1-difluoroethyl)-2,3-difluorobenzoate?
[4-[difluoro-(4-pentylcyclohexen-1-yl)oxymethyl]-2,3-difluorophenyl] 4-(1,1-difluoroethyl)-2,3-difluorobenzoate has a molecular weight of 550.49 g/mol, XLogP of 8.90, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[difluoro-(4-pentylcyclohexen-1-yl)oxymethyl]-2,3-difluorophenyl] 4-(1,1-difluoroethyl)-2,3-difluorobenzoate is sourced from PubChem (CID 20576327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).