(2Z,4Z)-2-ethenyl-3-(5-hydroxy-1-benzofuran-2-yl)hexa-2,4-dienenitrile

C16H13NO2 — CID 145026028

IUPAC(2Z,4Z)-2-ethenyl-3-(5-hydroxy-1-benzofuran-2-yl)hexa-2,4-dienenitrile
SMILESC=C/C(C#N)=C(\C=C/C)c1cc2cc(O)ccc2o1
InChIInChI=1S/C16H13NO2/c1-3-5-14(11(4-2)10-17)16-9-12-8-13(18)6-7-15(12)19-16/h3-9,18H,2H2,1H3/b5-3-,14-11-
InChIKeyYMHJLTWIHVBLTA-CISMGOILSA-N
MW251.28 g/mol
LogP4.18
Rot. Bonds3

About (2Z,4Z)-2-ethenyl-3-(5-hydroxy-1-benzofuran-2-yl)hexa-2,4-dienenitrile

(2Z,4Z)-2-ethenyl-3-(5-hydroxy-1-benzofuran-2-yl)hexa-2,4-dienenitrile (PubChem CID 145026028) has the molecular formula C16H13NO2 and a molecular weight of 251.28 g/mol. Its IUPAC name is (2Z,4Z)-2-ethenyl-3-(5-hydroxy-1-benzofuran-2-yl)hexa-2,4-dienenitrile.

Molecular Properties

Compound Name(2Z,4Z)-2-ethenyl-3-(5-hydroxy-1-benzofuran-2-yl)hexa-2,4-dienenitrile
PubChem CID145026028
Molecular FormulaC16H13NO2
Molecular Weight251.28 g/mol
Exact Mass251.09
IUPAC Name(2Z,4Z)-2-ethenyl-3-(5-hydroxy-1-benzofuran-2-yl)hexa-2,4-dienenitrile
SMILESC=C/C(C#N)=C(\C=C/C)c1cc2cc(O)ccc2o1
InChIInChI=1S/C16H13NO2/c1-3-5-14(11(4-2)10-17)16-9-12-8-13(18)6-7-15(12)19-16/h3-9,18H,2H2,1H3/b5-3-,14-11-
InChIKeyYMHJLTWIHVBLTA-CISMGOILSA-N
XLogP4.18
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.28
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z,4Z)-2-ethenyl-3-(5-hydroxy-1-benzofuran-2-yl)hexa-2,4-dienenitrile?
The IUPAC name of (2Z,4Z)-2-ethenyl-3-(5-hydroxy-1-benzofuran-2-yl)hexa-2,4-dienenitrile (CID 145026028) is (2Z,4Z)-2-ethenyl-3-(5-hydroxy-1-benzofuran-2-yl)hexa-2,4-dienenitrile.
What is the SMILES notation for (2Z,4Z)-2-ethenyl-3-(5-hydroxy-1-benzofuran-2-yl)hexa-2,4-dienenitrile?
The canonical SMILES for (2Z,4Z)-2-ethenyl-3-(5-hydroxy-1-benzofuran-2-yl)hexa-2,4-dienenitrile is C=C/C(C#N)=C(\C=C/C)c1cc2cc(O)ccc2o1.
What is the InChIKey of (2Z,4Z)-2-ethenyl-3-(5-hydroxy-1-benzofuran-2-yl)hexa-2,4-dienenitrile?
The InChIKey is YMHJLTWIHVBLTA-CISMGOILSA-N. The full InChI is InChI=1S/C16H13NO2/c1-3-5-14(11(4-2)10-17)16-9-12-8-13(18)6-7-15(12)19-16/h3-9,18H,2H2,1H3/b5-3-,14-11-.
What are the key properties of (2Z,4Z)-2-ethenyl-3-(5-hydroxy-1-benzofuran-2-yl)hexa-2,4-dienenitrile?
(2Z,4Z)-2-ethenyl-3-(5-hydroxy-1-benzofuran-2-yl)hexa-2,4-dienenitrile has a molecular weight of 251.28 g/mol, XLogP of 4.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z,4Z)-2-ethenyl-3-(5-hydroxy-1-benzofuran-2-yl)hexa-2,4-dienenitrile is sourced from PubChem (CID 145026028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).