methyl 2-cyano-4-fluoro-6-methoxy-3-phenylbenzoate

C16H12FNO3 — CID 175446820

IUPACmethyl 2-cyano-4-fluoro-6-methoxy-3-phenylbenzoate
SMILESCOC(=O)c1c(OC)cc(F)c(-c2ccccc2)c1C#N
InChIInChI=1S/C16H12FNO3/c1-20-13-8-12(17)14(10-6-4-3-5-7-10)11(9-18)15(13)16(19)21-2/h3-8H,1-2H3
InChIKeyVGVWPINHSMEOJS-UHFFFAOYSA-N
MW285.27 g/mol
LogP3.16
Rot. Bonds3

About methyl 2-cyano-4-fluoro-6-methoxy-3-phenylbenzoate

methyl 2-cyano-4-fluoro-6-methoxy-3-phenylbenzoate (PubChem CID 175446820) has the molecular formula C16H12FNO3 and a molecular weight of 285.27 g/mol. Its IUPAC name is methyl 2-cyano-4-fluoro-6-methoxy-3-phenylbenzoate.

Molecular Properties

Compound Namemethyl 2-cyano-4-fluoro-6-methoxy-3-phenylbenzoate
PubChem CID175446820
Molecular FormulaC16H12FNO3
Molecular Weight285.27 g/mol
Exact Mass285.08
IUPAC Namemethyl 2-cyano-4-fluoro-6-methoxy-3-phenylbenzoate
SMILESCOC(=O)c1c(OC)cc(F)c(-c2ccccc2)c1C#N
InChIInChI=1S/C16H12FNO3/c1-20-13-8-12(17)14(10-6-4-3-5-7-10)11(9-18)15(13)16(19)21-2/h3-8H,1-2H3
InChIKeyVGVWPINHSMEOJS-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 2-cyano-6-(difluoromethoxy)-3-methoxybenzoate
CID 134646239
methyl 5-cyano-2-methyl-6-oxo-4-phenyl-1H-pyridine-3-carboxylate
CID 15149452
methyl 3-cyano-2-fluoro-4-phenylbenzoate
CID 170991801
methyl 3-cyano-2-fluoro-4-methoxybenzoate
CID 134647147
methyl 4-methoxy-2-oxo-6-phenylpyran-3-carboxylate
CID 14000298
methyl 2,6-dimethoxy-3-phenylbenzoate
CID 142664398
methyl 5-(4-cyanophenyl)-4-fluoro-2-methoxybenzoate
CID 163395746
methyl 2-fluoro-4,5-dimethoxybenzoate
CID 86155175
methyl 4-cyano-5-[(2-fluorobenzoyl)amino]-2-methylfuran-3-carboxylate
CID 108757235
methyl 2-cyano-3,4-dimethoxybenzoate
CID 134647076
2-acetyl-3-fluoro-6-methoxybenzonitrile
CID 83410546
methyl 2-cyano-4-(difluoromethoxy)-6-methoxybenzoate
CID 134646242

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-4-fluoro-6-methoxy-3-phenylbenzoate?
The IUPAC name of methyl 2-cyano-4-fluoro-6-methoxy-3-phenylbenzoate (CID 175446820) is methyl 2-cyano-4-fluoro-6-methoxy-3-phenylbenzoate.
What is the SMILES notation for methyl 2-cyano-4-fluoro-6-methoxy-3-phenylbenzoate?
The canonical SMILES for methyl 2-cyano-4-fluoro-6-methoxy-3-phenylbenzoate is COC(=O)c1c(OC)cc(F)c(-c2ccccc2)c1C#N.
What is the InChIKey of methyl 2-cyano-4-fluoro-6-methoxy-3-phenylbenzoate?
The InChIKey is VGVWPINHSMEOJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12FNO3/c1-20-13-8-12(17)14(10-6-4-3-5-7-10)11(9-18)15(13)16(19)21-2/h3-8H,1-2H3.
What are the key properties of methyl 2-cyano-4-fluoro-6-methoxy-3-phenylbenzoate?
methyl 2-cyano-4-fluoro-6-methoxy-3-phenylbenzoate 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 2-cyano-4-fluoro-6-methoxy-3-phenylbenzoate is sourced from PubChem (CID 175446820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).