[4-(4-cyanophenyl)phenyl] 2-[(4-fluorophenyl)methoxy]benzoate

C27H18FNO3 — CID 4012182

IUPAC[4-(4-cyanophenyl)phenyl] 2-[(4-fluorophenyl)methoxy]benzoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)c3ccccc3OCc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C27H18FNO3/c28-23-13-7-20(8-14-23)18-31-26-4-2-1-3-25(26)27(30)32-24-15-11-22(12-16-24)21-9-5-19(17-29)6-10-21/h1-16H,18H2
InChIKeyVJWOQIHQGKASEO-UHFFFAOYSA-N
MW423.44 g/mol
LogP6.16
Rot. Bonds6

About [4-(4-cyanophenyl)phenyl] 2-[(4-fluorophenyl)methoxy]benzoate

[4-(4-cyanophenyl)phenyl] 2-[(4-fluorophenyl)methoxy]benzoate (PubChem CID 4012182) has the molecular formula C27H18FNO3 and a molecular weight of 423.44 g/mol. Its IUPAC name is [4-(4-cyanophenyl)phenyl] 2-[(4-fluorophenyl)methoxy]benzoate.

Molecular Properties

Compound Name[4-(4-cyanophenyl)phenyl] 2-[(4-fluorophenyl)methoxy]benzoate
PubChem CID4012182
Molecular FormulaC27H18FNO3
Molecular Weight423.44 g/mol
Exact Mass423.13
IUPAC Name[4-(4-cyanophenyl)phenyl] 2-[(4-fluorophenyl)methoxy]benzoate
SMILESN#Cc1ccc(-c2ccc(OC(=O)c3ccccc3OCc3ccc(F)cc3)cc2)cc1
InChIInChI=1S/C27H18FNO3/c28-23-13-7-20(8-14-23)18-31-26-4-2-1-3-25(26)27(30)32-24-15-11-22(12-16-24)21-9-5-19(17-29)6-10-21/h1-16H,18H2
InChIKeyVJWOQIHQGKASEO-UHFFFAOYSA-N
XLogP6.16
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.44
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(4-fluorophenyl)methoxy]phenyl]benzonitrile
CID 7670853
(4-methylphenyl) 2-[(4-chlorophenyl)methoxy]benzoate
CID 7901065
2-[(4-cyanophenyl)methoxy]-4-fluorobenzoic acid
CID 107014369
(4-cyanophenyl)methyl 2-(2-phenoxyethoxy)benzoate
CID 4562658
4-[(4-phenylphenoxy)methyl]benzonitrile
CID 7919523
[4-(4-cyanophenyl)phenyl] 2-[3,5-bis[6-[4-(4-fluorophenyl)phenoxy]hexoxy]benzoyl]oxy-4-octoxybenzoate
CID 102084192
[4-(4-cyanophenyl)phenyl] 3,5-difluorobenzoate
CID 3949766
(4-cyanophenyl) 2-(trifluoromethyl)benzoate
CID 532427
(4-phenylmethoxyphenyl) 2,5-difluorobenzoate
CID 91699651
4-[[2-(morpholine-4-carbonyl)phenoxy]methyl]benzonitrile
CID 17465828
5-(4-fluorophenyl)-2-phenylmethoxybenzoic acid
CID 154202317
(4-cyanophenyl) 2-bromo-4-fluorobenzoate
CID 27666872

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyanophenyl)phenyl] 2-[(4-fluorophenyl)methoxy]benzoate?
The IUPAC name of [4-(4-cyanophenyl)phenyl] 2-[(4-fluorophenyl)methoxy]benzoate (CID 4012182) is [4-(4-cyanophenyl)phenyl] 2-[(4-fluorophenyl)methoxy]benzoate.
What is the SMILES notation for [4-(4-cyanophenyl)phenyl] 2-[(4-fluorophenyl)methoxy]benzoate?
The canonical SMILES for [4-(4-cyanophenyl)phenyl] 2-[(4-fluorophenyl)methoxy]benzoate is N#Cc1ccc(-c2ccc(OC(=O)c3ccccc3OCc3ccc(F)cc3)cc2)cc1.
What is the InChIKey of [4-(4-cyanophenyl)phenyl] 2-[(4-fluorophenyl)methoxy]benzoate?
The InChIKey is VJWOQIHQGKASEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18FNO3/c28-23-13-7-20(8-14-23)18-31-26-4-2-1-3-25(26)27(30)32-24-15-11-22(12-16-24)21-9-5-19(17-29)6-10-21/h1-16H,18H2.
What are the key properties of [4-(4-cyanophenyl)phenyl] 2-[(4-fluorophenyl)methoxy]benzoate?
[4-(4-cyanophenyl)phenyl] 2-[(4-fluorophenyl)methoxy]benzoate has a molecular weight of 423.44 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyanophenyl)phenyl] 2-[(4-fluorophenyl)methoxy]benzoate is sourced from PubChem (CID 4012182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).