(4-cyanophenyl) 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate

C21H17NO4 — CID 8765893

IUPAC(4-cyanophenyl) 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
SMILESN#Cc1ccc(OC(=O)COc2ccc3oc4c(c3c2)CCCC4)cc1
InChIInChI=1S/C21H17NO4/c22-12-14-5-7-15(8-6-14)25-21(23)13-24-16-9-10-20-18(11-16)17-3-1-2-4-19(17)26-20/h5-11H,1-4,13H2
InChIKeyUTYFROMOKUQRGJ-UHFFFAOYSA-N
MW347.37 g/mol
LogP4.17
Rot. Bonds4

About (4-cyanophenyl) 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate

(4-cyanophenyl) 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate (PubChem CID 8765893) has the molecular formula C21H17NO4 and a molecular weight of 347.37 g/mol. Its IUPAC name is (4-cyanophenyl) 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate.

Molecular Properties

Compound Name(4-cyanophenyl) 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
PubChem CID8765893
Molecular FormulaC21H17NO4
Molecular Weight347.37 g/mol
Exact Mass347.12
IUPAC Name(4-cyanophenyl) 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
SMILESN#Cc1ccc(OC(=O)COc2ccc3oc4c(c3c2)CCCC4)cc1
InChIInChI=1S/C21H17NO4/c22-12-14-5-7-15(8-6-14)25-21(23)13-24-16-9-10-20-18(11-16)17-3-1-2-4-19(17)26-20/h5-11H,1-4,13H2
InChIKeyUTYFROMOKUQRGJ-UHFFFAOYSA-N
XLogP4.17
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.37
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[4-[2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetyl]oxyphenyl]acetate
CID 8868175
[4-(2-methoxyethyl)phenyl] 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
CID 8867276
N,N-dimethyl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 46652492
6,7,8,9-tetrahydrodibenzofuran-2-yl 3-(2-amino-2-oxoethoxy)benzoate
CID 35738639
N-methyl-N-propan-2-yl-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 78843878
N-ethoxy-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 46536426
1-(4-fluorophenyl)ethyl 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
CID 18209760
(2-amino-2-oxo-1-phenylethyl) 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
CID 43038915
pyridin-3-ylmethyl 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
CID 71944710
(4-cyanophenyl) 2-naphthalen-2-yloxyacetate
CID 4095400
N-(4-methoxyphenyl)-2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetamide
CID 3772122
(3,5-dimethyl-1,2-oxazol-4-yl)methyl 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate
CID 31133084

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate?
The IUPAC name of (4-cyanophenyl) 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate (CID 8765893) is (4-cyanophenyl) 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate.
What is the SMILES notation for (4-cyanophenyl) 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate?
The canonical SMILES for (4-cyanophenyl) 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate is N#Cc1ccc(OC(=O)COc2ccc3oc4c(c3c2)CCCC4)cc1.
What is the InChIKey of (4-cyanophenyl) 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate?
The InChIKey is UTYFROMOKUQRGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NO4/c22-12-14-5-7-15(8-6-14)25-21(23)13-24-16-9-10-20-18(11-16)17-3-1-2-4-19(17)26-20/h5-11H,1-4,13H2.
What are the key properties of (4-cyanophenyl) 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate?
(4-cyanophenyl) 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate has a molecular weight of 347.37 g/mol, XLogP of 4.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-cyanophenyl) 2-(6,7,8,9-tetrahydrodibenzofuran-2-yloxy)acetate is sourced from PubChem (CID 8765893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).