methyl 5-(4-cyanophenyl)-4-fluoro-2-methoxybenzoate

C16H12FNO3 — CID 163395746

IUPACmethyl 5-(4-cyanophenyl)-4-fluoro-2-methoxybenzoate
SMILESCOC(=O)c1cc(-c2ccc(C#N)cc2)c(F)cc1OC
InChIInChI=1S/C16H12FNO3/c1-20-15-8-14(17)12(7-13(15)16(19)21-2)11-5-3-10(9-18)4-6-11/h3-8H,1-2H3
InChIKeyFQXZHIVGZAGMNV-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.16
Rot. Bonds3

About methyl 5-(4-cyanophenyl)-4-fluoro-2-methoxybenzoate

methyl 5-(4-cyanophenyl)-4-fluoro-2-methoxybenzoate (PubChem CID 163395746) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is methyl 5-(4-cyanophenyl)-4-fluoro-2-methoxybenzoate.

Molecular Properties

Compound Namemethyl 5-(4-cyanophenyl)-4-fluoro-2-methoxybenzoate
PubChem CID163395746
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Namemethyl 5-(4-cyanophenyl)-4-fluoro-2-methoxybenzoate
SMILESCOC(=O)c1cc(-c2ccc(C#N)cc2)c(F)cc1OC
InChIInChI=1S/C16H12FNO3/c1-20-15-8-14(17)12(7-13(15)16(19)21-2)11-5-3-10(9-18)4-6-11/h3-8H,1-2H3
InChIKeyFQXZHIVGZAGMNV-UHFFFAOYSA-N
XLogP3.16
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate
CID 171396466
methyl 2-amino-5-(4-cyanophenyl)pyridine-4-carboxylate
CID 172649602
methyl 2-amino-5-(4-cyanophenyl)-4-(trifluoromethyl)benzoate
CID 11965699
4-fluoro-3-(4-hydroxy-3-methoxyphenyl)benzonitrile
CID 53220839
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
[4-(4-cyanophenyl)-3-fluorophenyl] acetate
CID 90070357
methyl 4-cyano-2-methoxybenzoate;methyl 4-(N'-hydroxycarbamimidoyl)-2-methoxybenzoate
CID 160553663
(4-cyanophenyl) 4-(hydroxymethyl)-2,5-dimethoxybenzoate
CID 59518550
methyl 5-cyano-3-fluoro-2-methylbenzoate
CID 117283365
methyl 3-cyano-2-fluoro-4-methoxybenzoate
CID 134647147
methyl 5-(4-cyanophenyl)furan-3-carboxylate
CID 90487672
4-acetyl-3-methoxybenzonitrile
CID 70047109

Frequently Asked Questions

What is the IUPAC name of methyl 5-(4-cyanophenyl)-4-fluoro-2-methoxybenzoate?
The IUPAC name of methyl 5-(4-cyanophenyl)-4-fluoro-2-methoxybenzoate (CID 163395746) is methyl 5-(4-cyanophenyl)-4-fluoro-2-methoxybenzoate.
What is the SMILES notation for methyl 5-(4-cyanophenyl)-4-fluoro-2-methoxybenzoate?
The canonical SMILES for methyl 5-(4-cyanophenyl)-4-fluoro-2-methoxybenzoate is COC(=O)c1cc(-c2ccc(C#N)cc2)c(F)cc1OC.
What is the InChIKey of methyl 5-(4-cyanophenyl)-4-fluoro-2-methoxybenzoate?
The InChIKey is FQXZHIVGZAGMNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c1-20-15-8-14(17)12(7-13(15)16(19)21-2)11-5-3-10(9-18)4-6-11/h3-8H,1-2H3.
What are the key properties of methyl 5-(4-cyanophenyl)-4-fluoro-2-methoxybenzoate?
methyl 5-(4-cyanophenyl)-4-fluoro-2-methoxybenzoate has a molecular weight of 285.27 g/mol, XLogP of 3.16, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(4-cyanophenyl)-4-fluoro-2-methoxybenzoate is sourced from PubChem (CID 163395746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).