(4-cyanophenyl)methyl 2-(2-phenoxyethoxy)benzoate

C23H19NO4 — CID 4562658

IUPAC(4-cyanophenyl)methyl 2-(2-phenoxyethoxy)benzoate
SMILESN#Cc1ccc(COC(=O)c2ccccc2OCCOc2ccccc2)cc1
InChIInChI=1S/C23H19NO4/c24-16-18-10-12-19(13-11-18)17-28-23(25)21-8-4-5-9-22(21)27-15-14-26-20-6-2-1-3-7-20/h1-13H,14-15,17H2
InChIKeyTXGXNOMKPXNCCV-UHFFFAOYSA-N
MW373.41 g/mol
LogP4.37
Rot. Bonds8

About (4-cyanophenyl)methyl 2-(2-phenoxyethoxy)benzoate

(4-cyanophenyl)methyl 2-(2-phenoxyethoxy)benzoate (PubChem CID 4562658) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is (4-cyanophenyl)methyl 2-(2-phenoxyethoxy)benzoate.

Molecular Properties

Compound Name(4-cyanophenyl)methyl 2-(2-phenoxyethoxy)benzoate
PubChem CID4562658
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Name(4-cyanophenyl)methyl 2-(2-phenoxyethoxy)benzoate
SMILESN#Cc1ccc(COC(=O)c2ccccc2OCCOc2ccccc2)cc1
InChIInChI=1S/C23H19NO4/c24-16-18-10-12-19(13-11-18)17-28-23(25)21-8-4-5-9-22(21)27-15-14-26-20-6-2-1-3-7-20/h1-13H,14-15,17H2
InChIKeyTXGXNOMKPXNCCV-UHFFFAOYSA-N
XLogP4.37
TPSA68.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxycarbonylphenyl)methyl 2-(2-phenoxyethoxy)benzoate
CID 2379646
(4-cyanophenyl)methyl 3-phenoxypropanoate
CID 23856865
[2-(2-phenoxyethoxycarbonyl)phenyl] 2-(2-phenylethoxy)benzoate
CID 17138630
2-[2-(4-cyanophenoxy)ethoxy]-N-methylbenzamide
CID 167745034
2-[2-(3-cyanophenoxy)ethoxy]benzoic acid
CID 43532247
(4-cyanophenyl)methyl 3-hydroxynaphthalene-2-carboxylate
CID 2371734
[4-(4-cyanophenyl)phenyl] 2-[(4-fluorophenyl)methoxy]benzoate
CID 4012182
(4-cyanophenyl)methyl 2-ethylsulfanylbenzoate
CID 8658159
(4-cyanophenyl)methyl 2-(5-phenyl-1,3-oxazol-2-yl)benzoate
CID 8003593
[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
CID 175261342
2-phenoxyethyl 2-benzoyloxybenzoate
CID 17138536
(4-cyanophenyl)methyl 2-[(R)-ethylsulfinyl]benzoate
CID 11916149

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl)methyl 2-(2-phenoxyethoxy)benzoate?
The IUPAC name of (4-cyanophenyl)methyl 2-(2-phenoxyethoxy)benzoate (CID 4562658) is (4-cyanophenyl)methyl 2-(2-phenoxyethoxy)benzoate.
What is the SMILES notation for (4-cyanophenyl)methyl 2-(2-phenoxyethoxy)benzoate?
The canonical SMILES for (4-cyanophenyl)methyl 2-(2-phenoxyethoxy)benzoate is N#Cc1ccc(COC(=O)c2ccccc2OCCOc2ccccc2)cc1.
What is the InChIKey of (4-cyanophenyl)methyl 2-(2-phenoxyethoxy)benzoate?
The InChIKey is TXGXNOMKPXNCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19NO4/c24-16-18-10-12-19(13-11-18)17-28-23(25)21-8-4-5-9-22(21)27-15-14-26-20-6-2-1-3-7-20/h1-13H,14-15,17H2.
What are the key properties of (4-cyanophenyl)methyl 2-(2-phenoxyethoxy)benzoate?
(4-cyanophenyl)methyl 2-(2-phenoxyethoxy)benzoate has a molecular weight of 373.41 g/mol, XLogP of 4.37, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl)methyl 2-(2-phenoxyethoxy)benzoate is sourced from PubChem (CID 4562658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).