[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzoate

C30H24F8O3 — CID 123681003

IUPAC[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzoate
SMILESCC=CC1CCC(c2ccc(-c3ccc(C(=O)Oc4cc(F)c(C(F)(F)OC(F)(F)F)c(F)c4)c(F)c3)cc2)CC1
InChIInChI=1S/C30H24F8O3/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-13-23(24(31)14-21)28(39)40-22-15-25(32)27(26(33)16-22)29(34,35)41-30(36,37)38/h2-3,8-18H,4-7H2,1H3
InChIKeyDMPZPQWNWXFTJZ-UHFFFAOYSA-N
MW584.50 g/mol
LogP9.43
Rot. Bonds7

About [4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzoate

[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzoate (PubChem CID 123681003) has the molecular formula C30H24F8O3 and a molecular weight of 584.50 g/mol. Its IUPAC name is [4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzoate.

Molecular Properties

Compound Name[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzoate
PubChem CID123681003
Molecular FormulaC30H24F8O3
Molecular Weight584.50 g/mol
Exact Mass584.16
IUPAC Name[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzoate
SMILESCC=CC1CCC(c2ccc(-c3ccc(C(=O)Oc4cc(F)c(C(F)(F)OC(F)(F)F)c(F)c4)c(F)c3)cc2)CC1
InChIInChI=1S/C30H24F8O3/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-13-23(24(31)14-21)28(39)40-22-15-25(32)27(26(33)16-22)29(34,35)41-30(36,37)38/h2-3,8-18H,4-7H2,1H3
InChIKeyDMPZPQWNWXFTJZ-UHFFFAOYSA-N
XLogP9.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.50
LogP ≤ 59.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3,5-difluoro-4-[(E)-3,3,3-trifluoroprop-1-enyl]phenyl] 2-fluoro-4-[4-(4-methylcyclohexyl)phenyl]benzoate
CID 162555888
1,3-difluoro-5-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]-2-(trifluoromethyl)benzene
CID 70820945
2-[4-[4-[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl]-3-fluorophenyl]phenyl]-5-[(E)-prop-1-enyl]oxane
CID 90179603
1-[4-[(E)-2-[4-[(E)-prop-1-enyl]cyclohexyl]ethenyl]cyclohexyl]-4-(trifluoromethoxy)benzene
CID 59734847
2-chloro-1-fluoro-4-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]benzene
CID 19095005
[3,5-difluoro-4-(trifluoromethyl)phenyl] 2-fluoro-4-[4-(4-propylcyclohexyl)cyclohexyl]benzoate
CID 54352039
(2-fluoro-4-prop-2-enoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
CID 139866821
(2-fluoro-4-methoxyphenyl) 2-fluoro-4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
CID 139870546
(3,5-difluoro-4-methylphenyl) 4-[6-[(E)-prop-1-enyl]-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl]benzoate
CID 139867912
2-(4-cyano-3-fluorophenyl)-4-[4-[(E)-prop-1-enyl]cyclohexyl]benzoic acid
CID 67915187
2-ethyl-6-[4-[4-[(E)-prop-1-enyl]cyclohexyl]phenyl]naphthalene
CID 139860723
(3,4-difluorophenyl) 2-fluoro-4-(4-methylcyclohexyl)benzoate
CID 21026892

Frequently Asked Questions

What is the IUPAC name of [4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzoate?
The IUPAC name of [4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzoate (CID 123681003) is [4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzoate.
What is the SMILES notation for [4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzoate?
The canonical SMILES for [4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzoate is CC=CC1CCC(c2ccc(-c3ccc(C(=O)Oc4cc(F)c(C(F)(F)OC(F)(F)F)c(F)c4)c(F)c3)cc2)CC1.
What is the InChIKey of [4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzoate?
The InChIKey is DMPZPQWNWXFTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F8O3/c1-2-3-17-4-6-18(7-5-17)19-8-10-20(11-9-19)21-12-13-23(24(31)14-21)28(39)40-22-15-25(32)27(26(33)16-22)29(34,35)41-30(36,37)38/h2-3,8-18H,4-7H2,1H3.
What are the key properties of [4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzoate?
[4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzoate has a molecular weight of 584.50 g/mol, XLogP of 9.43, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[difluoro(trifluoromethoxy)methyl]-3,5-difluorophenyl] 2-fluoro-4-[4-(4-prop-1-enylcyclohexyl)phenyl]benzoate is sourced from PubChem (CID 123681003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).