[4-(4-cyano-3,5-difluorophenyl)phenyl] 4-[4-(propoxymethyl)cyclohexyl]benzoate

C30H29F2NO3 — CID 18913757

IUPAC[4-(4-cyano-3,5-difluorophenyl)phenyl] 4-[4-(propoxymethyl)cyclohexyl]benzoate
SMILESCCCOCC1CCC(c2ccc(C(=O)Oc3ccc(-c4cc(F)c(C#N)c(F)c4)cc3)cc2)CC1
InChIInChI=1S/C30H29F2NO3/c1-2-15-35-19-20-3-5-21(6-4-20)22-7-9-24(10-8-22)30(34)36-26-13-11-23(12-14-26)25-16-28(31)27(18-33)29(32)17-25/h7-14,16-17,20-21H,2-6,15,19H2,1H3
InChIKeyAOPUIFGFBQHMRP-UHFFFAOYSA-N
MW489.56 g/mol
LogP7.42
Rot. Bonds8

About [4-(4-cyano-3,5-difluorophenyl)phenyl] 4-[4-(propoxymethyl)cyclohexyl]benzoate

[4-(4-cyano-3,5-difluorophenyl)phenyl] 4-[4-(propoxymethyl)cyclohexyl]benzoate (PubChem CID 18913757) has the molecular formula C30H29F2NO3 and a molecular weight of 489.56 g/mol. Its IUPAC name is [4-(4-cyano-3,5-difluorophenyl)phenyl] 4-[4-(propoxymethyl)cyclohexyl]benzoate.

Molecular Properties

Compound Name[4-(4-cyano-3,5-difluorophenyl)phenyl] 4-[4-(propoxymethyl)cyclohexyl]benzoate
PubChem CID18913757
Molecular FormulaC30H29F2NO3
Molecular Weight489.56 g/mol
Exact Mass489.21
IUPAC Name[4-(4-cyano-3,5-difluorophenyl)phenyl] 4-[4-(propoxymethyl)cyclohexyl]benzoate
SMILESCCCOCC1CCC(c2ccc(C(=O)Oc3ccc(-c4cc(F)c(C#N)c(F)c4)cc3)cc2)CC1
InChIInChI=1S/C30H29F2NO3/c1-2-15-35-19-20-3-5-21(6-4-20)22-7-9-24(10-8-22)30(34)36-26-13-11-23(12-14-26)25-16-28(31)27(18-33)29(32)17-25/h7-14,16-17,20-21H,2-6,15,19H2,1H3
InChIKeyAOPUIFGFBQHMRP-UHFFFAOYSA-N
XLogP7.42
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.56
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-cyano-3-fluorophenyl)phenyl] 4-(4-pentylcyclohexyl)benzoate
CID 102413899
(4-cyano-3-fluorophenyl) 4-(4-methylcyclohexyl)benzoate
CID 21344294
2,6-difluoro-4-[4-[2-[4-(4-propylcyclohexyl)phenyl]ethynyl]phenyl]benzonitrile
CID 102416028
1-[4-(2-fluoroethyl)cyclohexyl]-4-[4-[4-(propoxymethyl)cyclohexyl]phenyl]benzene
CID 21265269
[4-(4-propylcyclohexyl)phenyl] 4-methylbenzoate
CID 3093775
(4-cyanophenyl) 4-(4-heptylcyclohexyl)benzoate
CID 20544641
4-[[2,6-difluoro-4-[4-(4-propylcyclohexyl)phenyl]phenyl]-difluoromethoxy]-2,6-difluorobenzonitrile
CID 20654222
(4-cyano-3,5-difluorophenyl) 4-(6-but-3-enyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-yl)benzoate
CID 139870469
(4-cyanophenyl) 4-[(1R,3R)-3-propylcyclopentyl]benzoate
CID 6999152
[4-(4-methylphenyl)phenyl] 4-[4-(silylmethyl)cyclohexyl]benzoate
CID 123483170
[4-(4-propylcyclohexyl)phenyl] 4-(difluoromethoxy)benzoate
CID 14765981
(4-cyanophenyl) 4-(4-methylcyclohexyl)benzoate
CID 20640863

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyano-3,5-difluorophenyl)phenyl] 4-[4-(propoxymethyl)cyclohexyl]benzoate?
The IUPAC name of [4-(4-cyano-3,5-difluorophenyl)phenyl] 4-[4-(propoxymethyl)cyclohexyl]benzoate (CID 18913757) is [4-(4-cyano-3,5-difluorophenyl)phenyl] 4-[4-(propoxymethyl)cyclohexyl]benzoate.
What is the SMILES notation for [4-(4-cyano-3,5-difluorophenyl)phenyl] 4-[4-(propoxymethyl)cyclohexyl]benzoate?
The canonical SMILES for [4-(4-cyano-3,5-difluorophenyl)phenyl] 4-[4-(propoxymethyl)cyclohexyl]benzoate is CCCOCC1CCC(c2ccc(C(=O)Oc3ccc(-c4cc(F)c(C#N)c(F)c4)cc3)cc2)CC1.
What is the InChIKey of [4-(4-cyano-3,5-difluorophenyl)phenyl] 4-[4-(propoxymethyl)cyclohexyl]benzoate?
The InChIKey is AOPUIFGFBQHMRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F2NO3/c1-2-15-35-19-20-3-5-21(6-4-20)22-7-9-24(10-8-22)30(34)36-26-13-11-23(12-14-26)25-16-28(31)27(18-33)29(32)17-25/h7-14,16-17,20-21H,2-6,15,19H2,1H3.
What are the key properties of [4-(4-cyano-3,5-difluorophenyl)phenyl] 4-[4-(propoxymethyl)cyclohexyl]benzoate?
[4-(4-cyano-3,5-difluorophenyl)phenyl] 4-[4-(propoxymethyl)cyclohexyl]benzoate has a molecular weight of 489.56 g/mol, XLogP of 7.42, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyano-3,5-difluorophenyl)phenyl] 4-[4-(propoxymethyl)cyclohexyl]benzoate is sourced from PubChem (CID 18913757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).