(4-cyanophenyl) 2,6-difluoro-4-(propoxymethyl)benzoate

C18H15F2NO3 — CID 139799256

IUPAC(4-cyanophenyl) 2,6-difluoro-4-(propoxymethyl)benzoate
SMILESCCCOCc1cc(F)c(C(=O)Oc2ccc(C#N)cc2)c(F)c1
InChIInChI=1S/C18H15F2NO3/c1-2-7-23-11-13-8-15(19)17(16(20)9-13)18(22)24-14-5-3-12(10-21)4-6-14/h3-6,8-9H,2,7,11H2,1H3
InChIKeyLWUWBEILJBERML-UHFFFAOYSA-N
MW331.32 g/mol
LogP3.98
Rot. Bonds6

About (4-cyanophenyl) 2,6-difluoro-4-(propoxymethyl)benzoate

(4-cyanophenyl) 2,6-difluoro-4-(propoxymethyl)benzoate (PubChem CID 139799256) has the molecular formula C18H15F2NO3 and a molecular weight of 331.32 g/mol. Its IUPAC name is (4-cyanophenyl) 2,6-difluoro-4-(propoxymethyl)benzoate.

Molecular Properties

Compound Name(4-cyanophenyl) 2,6-difluoro-4-(propoxymethyl)benzoate
PubChem CID139799256
Molecular FormulaC18H15F2NO3
Molecular Weight331.32 g/mol
Exact Mass331.10
IUPAC Name(4-cyanophenyl) 2,6-difluoro-4-(propoxymethyl)benzoate
SMILESCCCOCc1cc(F)c(C(=O)Oc2ccc(C#N)cc2)c(F)c1
InChIInChI=1S/C18H15F2NO3/c1-2-7-23-11-13-8-15(19)17(16(20)9-13)18(22)24-14-5-3-12(10-21)4-6-14/h3-6,8-9H,2,7,11H2,1H3
InChIKeyLWUWBEILJBERML-UHFFFAOYSA-N
XLogP3.98
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.32
LogP ≤ 53.98
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-cyanophenyl) 2,6-difluorobenzoate
CID 532326
[4-(2,6-difluoro-4-propoxybenzoyl)oxyphenyl] 2,6-difluoro-4-propoxybenzoate
CID 102521110
(4-cyanophenyl) 4-[2-(4-ethylcyclohexyl)propyl]-2,6-difluorobenzoate
CID 139708812
(4-cyano-3-fluorophenyl) 2,6-difluoro-4-propylbenzoate
CID 20683350
(4-cyanophenyl) 1,3-difluoro-7-propylphenanthrene-2-carboxylate
CID 22044762
(4-cyano-3-fluorophenyl) 4-butyl-2,6-difluorobenzoate
CID 20625434
(4-cyanophenyl) 2,6-difluoro-4-(4-octylcyclohexa-1,3-dien-1-yl)benzoate
CID 19005402
(4-cyanophenyl) 7-butyl-1,3-difluoro-9H-fluorene-2-carboxylate
CID 139883672
(4-fluorophenyl) 2,6-difluoro-4-pentylbenzoate
CID 54542932
(4-cyanophenyl) 7-butyl-1,3-difluoro-9,10-dihydrophenanthrene-2-carboxylate
CID 139883905
(4-cyanophenyl) 2,3,6-trifluoro-4-[(4-methylcyclohexyl)methoxy]benzoate
CID 22124065
(6-cyano-5,7-difluoronaphthalen-2-yl) 2,6-difluoro-4-pentylbenzoate
CID 139817629

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2,6-difluoro-4-(propoxymethyl)benzoate?
The IUPAC name of (4-cyanophenyl) 2,6-difluoro-4-(propoxymethyl)benzoate (CID 139799256) is (4-cyanophenyl) 2,6-difluoro-4-(propoxymethyl)benzoate.
What is the SMILES notation for (4-cyanophenyl) 2,6-difluoro-4-(propoxymethyl)benzoate?
The canonical SMILES for (4-cyanophenyl) 2,6-difluoro-4-(propoxymethyl)benzoate is CCCOCc1cc(F)c(C(=O)Oc2ccc(C#N)cc2)c(F)c1.
What is the InChIKey of (4-cyanophenyl) 2,6-difluoro-4-(propoxymethyl)benzoate?
The InChIKey is LWUWBEILJBERML-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F2NO3/c1-2-7-23-11-13-8-15(19)17(16(20)9-13)18(22)24-14-5-3-12(10-21)4-6-14/h3-6,8-9H,2,7,11H2,1H3.
What are the key properties of (4-cyanophenyl) 2,6-difluoro-4-(propoxymethyl)benzoate?
(4-cyanophenyl) 2,6-difluoro-4-(propoxymethyl)benzoate has a molecular weight of 331.32 g/mol, XLogP of 3.98, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2,6-difluoro-4-(propoxymethyl)benzoate is sourced from PubChem (CID 139799256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).