methyl 4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzoate

C17H13FO3 — CID 71490434

IUPACmethyl 4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzoate
SMILESCOC(=O)c1ccc(F)cc1C#Cc1ccc(OC)cc1
InChIInChI=1S/C17H13FO3/c1-20-15-8-4-12(5-9-15)3-6-13-11-14(18)7-10-16(13)17(19)21-2/h4-5,7-11H,1-2H3
InChIKeyLPDPBZIEEZQHPX-UHFFFAOYSA-N
MW284.29 g/mol
LogP3.02
Rot. Bonds2

About methyl 4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzoate

methyl 4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzoate (PubChem CID 71490434) has the molecular formula C17H13FO3 and a molecular weight of 284.29 g/mol. Its IUPAC name is methyl 4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzoate
PubChem CID71490434
Molecular FormulaC17H13FO3
Molecular Weight284.29 g/mol
Exact Mass284.08
IUPAC Namemethyl 4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzoate
SMILESCOC(=O)c1ccc(F)cc1C#Cc1ccc(OC)cc1
InChIInChI=1S/C17H13FO3/c1-20-15-8-4-12(5-9-15)3-6-13-11-14(18)7-10-16(13)17(19)21-2/h4-5,7-11H,1-2H3
InChIKeyLPDPBZIEEZQHPX-UHFFFAOYSA-N
XLogP3.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.29
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzamide
CID 71615327
methyl 2-ethynyl-4-fluorobenzoate
CID 130038458
methyl 4-[2-[4,5-dimethoxy-2-[2-(4-methoxyphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 170457022
(NE)-N-[[5-fluoro-2-[2-(4-methoxyphenyl)ethynyl]phenyl]methylidene]hydroxylamine
CID 138967448
2-fluoro-6-[2-[4-[2-(2-fluoro-4-methoxyphenyl)ethynyl]phenyl]ethynyl]naphthalene
CID 139857229
methyl 4-[2-[4,5-dimethoxy-2-(2-phenylethynyl)phenyl]ethynyl]-2-methoxybenzoate
CID 170459702
methyl 4-[2-[4-[2-(3,4-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-2-methoxybenzoate
CID 170459546
methyl 4-methoxy-2-(4-methylpent-1-ynyl)benzoate
CID 68534814
methyl 2-hydroxy-4-(2-phenylethynyl)benzoate
CID 90333703
methyl 4-[2-[2-[2-(3,5-dimethoxyphenyl)-2-oxoacetyl]-4,5-dimethoxyphenyl]ethynyl]benzoate
CID 172869711
methyl 4-[2-(4-cyanophenyl)ethynyl]-2-methoxybenzoate
CID 171396466
methyl 4-[2-(4-ethynylphenyl)ethynyl]-2-methoxybenzoate
CID 171396461

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzoate?
The IUPAC name of methyl 4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzoate (CID 71490434) is methyl 4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzoate.
What is the SMILES notation for methyl 4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzoate?
The canonical SMILES for methyl 4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzoate is COC(=O)c1ccc(F)cc1C#Cc1ccc(OC)cc1.
What is the InChIKey of methyl 4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzoate?
The InChIKey is LPDPBZIEEZQHPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FO3/c1-20-15-8-4-12(5-9-15)3-6-13-11-14(18)7-10-16(13)17(19)21-2/h4-5,7-11H,1-2H3.
What are the key properties of methyl 4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzoate?
methyl 4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzoate has a molecular weight of 284.29 g/mol, XLogP of 3.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-2-[2-(4-methoxyphenyl)ethynyl]benzoate is sourced from PubChem (CID 71490434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).