1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate

C34H17F6NO4 — CID 118101625

IUPAC1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate
SMILESN#Cc1c(F)cc(-c2c(F)cc(-c3ccc(OC(=O)CC(=O)Oc4ccc(-c5ccc(F)cc5)c(F)c4)cc3)cc2F)cc1F
InChIInChI=1S/C34H17F6NO4/c35-22-5-1-19(2-6-22)25-10-9-24(15-29(25)38)45-33(43)16-32(42)44-23-7-3-18(4-8-23)20-11-30(39)34(31(40)12-20)21-13-27(36)26(17-41)28(37)14-21/h1-15H,16H2
InChIKeyXRQLDCPNVMCMED-UHFFFAOYSA-N
MW617.50 g/mol
LogP8.29
Rot. Bonds7

About 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate

1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate (PubChem CID 118101625) has the molecular formula C34H17F6NO4 and a molecular weight of 617.50 g/mol. Its IUPAC name is 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate.

Molecular Properties

Compound Name1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate
PubChem CID118101625
Molecular FormulaC34H17F6NO4
Molecular Weight617.50 g/mol
Exact Mass617.11
IUPAC Name1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate
SMILESN#Cc1c(F)cc(-c2c(F)cc(-c3ccc(OC(=O)CC(=O)Oc4ccc(-c5ccc(F)cc5)c(F)c4)cc3)cc2F)cc1F
InChIInChI=1S/C34H17F6NO4/c35-22-5-1-19(2-6-22)25-10-9-24(15-29(25)38)45-33(43)16-32(42)44-23-7-3-18(4-8-23)20-11-30(39)34(31(40)12-20)21-13-27(36)26(17-41)28(37)14-21/h1-15H,16H2
InChIKeyXRQLDCPNVMCMED-UHFFFAOYSA-N
XLogP8.29
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.50
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(4-Cyano-3,5-difluorophenyl) 2,6-difluoro-4-[4-(2-phenylpropyl)phenyl]benzoate
CID 17864843
(4-cyano-3-fluorophenyl) 4-[4-[(E)-pent-3-enyl]phenyl]cyclohexane-1-carboxylate
CID 19938008
[4-(4-Cyano-2-fluorophenyl)phenyl] 2-pentyl-1,3-dioxane-5-carboxylate
CID 20162348
[4-[2-[2,3-Dicyano-4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]ethyl]-2-fluorophenyl] propanoate
CID 20398884
[4-[2-[2,3-Dicyano-4-(4-pentyl-1-bicyclo[2.2.2]octanyl)phenyl]ethyl]-3-fluorophenyl] propanoate
CID 20398945
[4-[2-[2,3-Dicyano-4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]ethyl]-3-fluorophenyl] propanoate
CID 20399013
[4-[2-[2,3-Dicyano-4-(4-propyl-1-bicyclo[2.2.2]octanyl)phenyl]ethyl]-2-fluorophenyl] propanoate
CID 20399068
4-[[2,6-difluoro-4-[2-fluoro-4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]phenyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 20654217
4-[[2,6-difluoro-4-[4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]cyclohexyl]phenyl]-difluoromethoxy]-2-fluorobenzonitrile
CID 20654218
4-[[2,6-Difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 20654222
4-[4-[[2,6-difluoro-4-[4-[(E)-4-fluorobut-1-enyl]cyclohexyl]phenyl]-difluoromethoxy]-2-fluorophenyl]-2-fluorobenzonitrile
CID 20654235
4-[[4-[2,6-Difluoro-4-(4-pentylcyclohexyl)phenyl]-2,6-difluorophenyl]-difluoromethoxy]benzonitrile
CID 20654236

Frequently Asked Questions

What is the IUPAC name of 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate?
The IUPAC name of 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate (CID 118101625) is 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate.
What is the SMILES notation for 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate?
The canonical SMILES for 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate is N#Cc1c(F)cc(-c2c(F)cc(-c3ccc(OC(=O)CC(=O)Oc4ccc(-c5ccc(F)cc5)c(F)c4)cc3)cc2F)cc1F.
What is the InChIKey of 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate?
The InChIKey is XRQLDCPNVMCMED-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H17F6NO4/c35-22-5-1-19(2-6-22)25-10-9-24(15-29(25)38)45-33(43)16-32(42)44-23-7-3-18(4-8-23)20-11-30(39)34(31(40)12-20)21-13-27(36)26(17-41)28(37)14-21/h1-15H,16H2.
What are the key properties of 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate?
1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate has a molecular weight of 617.50 g/mol, XLogP of 8.29, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[4-[4-(4-cyano-3,5-difluorophenyl)-3,5-difluorophenyl]phenyl] 3-O-[3-fluoro-4-(4-fluorophenyl)phenyl] propanedioate is sourced from PubChem (CID 118101625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).