methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate

C13H11FO4 — CID 170469999

IUPACmethyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
SMILESCOC(=O)CC#Cc1cc(C(=O)OC)ccc1F
InChIInChI=1S/C13H11FO4/c1-17-12(15)5-3-4-9-8-10(13(16)18-2)6-7-11(9)14/h6-8H,5H2,1-2H3
InChIKeyBWXGABKXJMTHNK-UHFFFAOYSA-N
MW250.22 g/mol
LogP1.53
Rot. Bonds2

About methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate

methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate (PubChem CID 170469999) has the molecular formula C13H11FO4 and a molecular weight of 250.22 g/mol. Its IUPAC name is methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate.

Molecular Properties

Compound Namemethyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
PubChem CID170469999
Molecular FormulaC13H11FO4
Molecular Weight250.22 g/mol
Exact Mass250.06
IUPAC Namemethyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
SMILESCOC(=O)CC#Cc1cc(C(=O)OC)ccc1F
InChIInChI=1S/C13H11FO4/c1-17-12(15)5-3-4-9-8-10(13(16)18-2)6-7-11(9)14/h6-8H,5H2,1-2H3
InChIKeyBWXGABKXJMTHNK-UHFFFAOYSA-N
XLogP1.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.22
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-hydroxy-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
CID 170470056
methyl 4-(6-fluoro-2-methyl-3-pyridinyl)but-3-ynoate
CID 170469155
methyl 4-(4-fluoro-2-methylphenyl)but-3-ynoate
CID 170468980
methyl 4-(4-chlorobut-1-ynyl)-3-fluorobenzoate
CID 170468243
methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate
CID 170469371
methyl 4-(4-bromobut-1-ynyl)-3-fluorobenzoate
CID 170466613
methyl 4-(2-amino-5-chlorophenyl)but-3-ynoate
CID 170469149
methyl 4-(3,5-difluoro-2-methoxyphenyl)but-3-ynoate
CID 170469797
3-chloro-4-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469714
methyl 4-(3-acetyl-4-fluorophenyl)but-3-ynoate
CID 170469772
methyl 4-[4-(cyanomethyl)-2-fluorophenyl]but-3-ynoate
CID 170469862
4-(2-fluoro-5-methoxyphenyl)but-3-ynamide
CID 170472901

Frequently Asked Questions

What is the IUPAC name of methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate?
The IUPAC name of methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate (CID 170469999) is methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate.
What is the SMILES notation for methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate?
The canonical SMILES for methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate is COC(=O)CC#Cc1cc(C(=O)OC)ccc1F.
What is the InChIKey of methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate?
The InChIKey is BWXGABKXJMTHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11FO4/c1-17-12(15)5-3-4-9-8-10(13(16)18-2)6-7-11(9)14/h6-8H,5H2,1-2H3.
What are the key properties of methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate?
methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate has a molecular weight of 250.22 g/mol, XLogP of 1.53, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate is sourced from PubChem (CID 170469999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).