methyl 4-(2-fluoro-5-methoxyphenyl)-3-(1-hydroxy-2-methylidenebut-3-enyl)benzoate

C20H19FO4 — CID 89082447

IUPACmethyl 4-(2-fluoro-5-methoxyphenyl)-3-(1-hydroxy-2-methylidenebut-3-enyl)benzoate
SMILESC=CC(=C)C(O)c1cc(C(=O)OC)ccc1-c1cc(OC)ccc1F
InChIInChI=1S/C20H19FO4/c1-5-12(2)19(22)17-10-13(20(23)25-4)6-8-15(17)16-11-14(24-3)7-9-18(16)21/h5-11,19,22H,1-2H2,3-4H3
InChIKeyJGQRGCHOGRHLCV-UHFFFAOYSA-N
MW342.37 g/mol
LogP4.06
Rot. Bonds6

About methyl 4-(2-fluoro-5-methoxyphenyl)-3-(1-hydroxy-2-methylidenebut-3-enyl)benzoate

methyl 4-(2-fluoro-5-methoxyphenyl)-3-(1-hydroxy-2-methylidenebut-3-enyl)benzoate (PubChem CID 89082447) has the molecular formula C20H19FO4 and a molecular weight of 342.37 g/mol. Its IUPAC name is methyl 4-(2-fluoro-5-methoxyphenyl)-3-(1-hydroxy-2-methylidenebut-3-enyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-fluoro-5-methoxyphenyl)-3-(1-hydroxy-2-methylidenebut-3-enyl)benzoate
PubChem CID89082447
Molecular FormulaC20H19FO4
Molecular Weight342.37 g/mol
Exact Mass342.13
IUPAC Namemethyl 4-(2-fluoro-5-methoxyphenyl)-3-(1-hydroxy-2-methylidenebut-3-enyl)benzoate
SMILESC=CC(=C)C(O)c1cc(C(=O)OC)ccc1-c1cc(OC)ccc1F
InChIInChI=1S/C20H19FO4/c1-5-12(2)19(22)17-10-13(20(23)25-4)6-8-15(17)16-11-14(24-3)7-9-18(16)21/h5-11,19,22H,1-2H2,3-4H3
InChIKeyJGQRGCHOGRHLCV-UHFFFAOYSA-N
XLogP4.06
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-fluoro-5-methoxyphenyl)-3-(1-hydroxy-2-methylidenebut-3-enyl)benzoate?
The IUPAC name of methyl 4-(2-fluoro-5-methoxyphenyl)-3-(1-hydroxy-2-methylidenebut-3-enyl)benzoate (CID 89082447) is methyl 4-(2-fluoro-5-methoxyphenyl)-3-(1-hydroxy-2-methylidenebut-3-enyl)benzoate.
What is the SMILES notation for methyl 4-(2-fluoro-5-methoxyphenyl)-3-(1-hydroxy-2-methylidenebut-3-enyl)benzoate?
The canonical SMILES for methyl 4-(2-fluoro-5-methoxyphenyl)-3-(1-hydroxy-2-methylidenebut-3-enyl)benzoate is C=CC(=C)C(O)c1cc(C(=O)OC)ccc1-c1cc(OC)ccc1F.
What is the InChIKey of methyl 4-(2-fluoro-5-methoxyphenyl)-3-(1-hydroxy-2-methylidenebut-3-enyl)benzoate?
The InChIKey is JGQRGCHOGRHLCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FO4/c1-5-12(2)19(22)17-10-13(20(23)25-4)6-8-15(17)16-11-14(24-3)7-9-18(16)21/h5-11,19,22H,1-2H2,3-4H3.
What are the key properties of methyl 4-(2-fluoro-5-methoxyphenyl)-3-(1-hydroxy-2-methylidenebut-3-enyl)benzoate?
methyl 4-(2-fluoro-5-methoxyphenyl)-3-(1-hydroxy-2-methylidenebut-3-enyl)benzoate has a molecular weight of 342.37 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-fluoro-5-methoxyphenyl)-3-(1-hydroxy-2-methylidenebut-3-enyl)benzoate is sourced from PubChem (CID 89082447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).