2-[(4-fluoro-3,5-dimethoxyphenyl)methyl]-3-methoxyprop-2-enenitrile

C13H14FNO3 — CID 70617725

IUPAC2-[(4-fluoro-3,5-dimethoxyphenyl)methyl]-3-methoxyprop-2-enenitrile
SMILESCOC=C(C#N)Cc1cc(OC)c(F)c(OC)c1
InChIInChI=1S/C13H14FNO3/c1-16-8-10(7-15)4-9-5-11(17-2)13(14)12(6-9)18-3/h5-6,8H,4H2,1-3H3
InChIKeyHLGXSFJJNCBRED-UHFFFAOYSA-N
MW251.26 g/mol
LogP2.44
Rot. Bonds5

About 2-[(4-fluoro-3,5-dimethoxyphenyl)methyl]-3-methoxyprop-2-enenitrile

2-[(4-fluoro-3,5-dimethoxyphenyl)methyl]-3-methoxyprop-2-enenitrile (PubChem CID 70617725) has the molecular formula C13H14FNO3 and a molecular weight of 251.26 g/mol. Its IUPAC name is 2-[(4-fluoro-3,5-dimethoxyphenyl)methyl]-3-methoxyprop-2-enenitrile.

Molecular Properties

Compound Name2-[(4-fluoro-3,5-dimethoxyphenyl)methyl]-3-methoxyprop-2-enenitrile
PubChem CID70617725
Molecular FormulaC13H14FNO3
Molecular Weight251.26 g/mol
Exact Mass251.10
IUPAC Name2-[(4-fluoro-3,5-dimethoxyphenyl)methyl]-3-methoxyprop-2-enenitrile
SMILESCOC=C(C#N)Cc1cc(OC)c(F)c(OC)c1
InChIInChI=1S/C13H14FNO3/c1-16-8-10(7-15)4-9-5-11(17-2)13(14)12(6-9)18-3/h5-6,8H,4H2,1-3H3
InChIKeyHLGXSFJJNCBRED-UHFFFAOYSA-N
XLogP2.44
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.26
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3,5-dimethoxyphenyl)methyl]-3-methoxyprop-2-enenitrile?
The IUPAC name of 2-[(4-fluoro-3,5-dimethoxyphenyl)methyl]-3-methoxyprop-2-enenitrile (CID 70617725) is 2-[(4-fluoro-3,5-dimethoxyphenyl)methyl]-3-methoxyprop-2-enenitrile.
What is the SMILES notation for 2-[(4-fluoro-3,5-dimethoxyphenyl)methyl]-3-methoxyprop-2-enenitrile?
The canonical SMILES for 2-[(4-fluoro-3,5-dimethoxyphenyl)methyl]-3-methoxyprop-2-enenitrile is COC=C(C#N)Cc1cc(OC)c(F)c(OC)c1.
What is the InChIKey of 2-[(4-fluoro-3,5-dimethoxyphenyl)methyl]-3-methoxyprop-2-enenitrile?
The InChIKey is HLGXSFJJNCBRED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNO3/c1-16-8-10(7-15)4-9-5-11(17-2)13(14)12(6-9)18-3/h5-6,8H,4H2,1-3H3.
What are the key properties of 2-[(4-fluoro-3,5-dimethoxyphenyl)methyl]-3-methoxyprop-2-enenitrile?
2-[(4-fluoro-3,5-dimethoxyphenyl)methyl]-3-methoxyprop-2-enenitrile has a molecular weight of 251.26 g/mol, XLogP of 2.44, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-3,5-dimethoxyphenyl)methyl]-3-methoxyprop-2-enenitrile is sourced from PubChem (CID 70617725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).