(4-cyanophenyl) 2-(6-methoxy-1-benzofuran-3-yl)acetate

C18H13NO4 — CID 7741382

IUPAC(4-cyanophenyl) 2-(6-methoxy-1-benzofuran-3-yl)acetate
SMILESCOc1ccc2c(CC(=O)Oc3ccc(C#N)cc3)coc2c1
InChIInChI=1S/C18H13NO4/c1-21-15-6-7-16-13(11-22-17(16)9-15)8-18(20)23-14-4-2-12(10-19)3-5-14/h2-7,9,11H,8H2,1H3
InChIKeyMHANJCXFXVKBIC-UHFFFAOYSA-N
MW307.31 g/mol
LogP3.46
Rot. Bonds4

About (4-cyanophenyl) 2-(6-methoxy-1-benzofuran-3-yl)acetate

(4-cyanophenyl) 2-(6-methoxy-1-benzofuran-3-yl)acetate (PubChem CID 7741382) has the molecular formula C18H13NO4 and a molecular weight of 307.31 g/mol. Its IUPAC name is (4-cyanophenyl) 2-(6-methoxy-1-benzofuran-3-yl)acetate.

Molecular Properties

Compound Name(4-cyanophenyl) 2-(6-methoxy-1-benzofuran-3-yl)acetate
PubChem CID7741382
Molecular FormulaC18H13NO4
Molecular Weight307.31 g/mol
Exact Mass307.08
IUPAC Name(4-cyanophenyl) 2-(6-methoxy-1-benzofuran-3-yl)acetate
SMILESCOc1ccc2c(CC(=O)Oc3ccc(C#N)cc3)coc2c1
InChIInChI=1S/C18H13NO4/c1-21-15-6-7-16-13(11-22-17(16)9-15)8-18(20)23-14-4-2-12(10-19)3-5-14/h2-7,9,11H,8H2,1H3
InChIKeyMHANJCXFXVKBIC-UHFFFAOYSA-N
XLogP3.46
TPSA72.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 53.46
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

(4-propoxyphenyl) 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 55339227
N'-[2-[4-(4-cyanophenyl)phenoxy]acetyl]-2-(6-methoxy-1-benzofuran-3-yl)acetohydrazide
CID 24636209
(3-cyanophenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7901957
[4-(4-fluorobenzoyl)phenyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 2713459
[4-(1,3,4-oxadiazol-2-yl)phenyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7925425
(4-ethyl-2-oxochromen-7-yl) 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7925896
2-oxopropyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 55327046
[4-[(2-chlorobenzoyl)amino]phenyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 26686582
(4-methoxyphenyl) 2-(6,7-dihydro-5H-cyclopenta[f][1]benzofuran-3-yl)acetate
CID 18277245
benzyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 8961126
(2,5-dimethylphenyl)methyl 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 7902091
[2-(2-cyanoanilino)-2-oxoethyl] 2-(6-methoxy-1-benzofuran-3-yl)acetate
CID 2126246

Frequently Asked Questions

What is the IUPAC name of (4-cyanophenyl) 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The IUPAC name of (4-cyanophenyl) 2-(6-methoxy-1-benzofuran-3-yl)acetate (CID 7741382) is (4-cyanophenyl) 2-(6-methoxy-1-benzofuran-3-yl)acetate.
What is the SMILES notation for (4-cyanophenyl) 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The canonical SMILES for (4-cyanophenyl) 2-(6-methoxy-1-benzofuran-3-yl)acetate is COc1ccc2c(CC(=O)Oc3ccc(C#N)cc3)coc2c1.
What is the InChIKey of (4-cyanophenyl) 2-(6-methoxy-1-benzofuran-3-yl)acetate?
The InChIKey is MHANJCXFXVKBIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO4/c1-21-15-6-7-16-13(11-22-17(16)9-15)8-18(20)23-14-4-2-12(10-19)3-5-14/h2-7,9,11H,8H2,1H3.
What are the key properties of (4-cyanophenyl) 2-(6-methoxy-1-benzofuran-3-yl)acetate?
(4-cyanophenyl) 2-(6-methoxy-1-benzofuran-3-yl)acetate has a molecular weight of 307.31 g/mol, XLogP of 3.46, 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-methoxy-1-benzofuran-3-yl)acetate is sourced from PubChem (CID 7741382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).