methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate

C12H9FO3 — CID 170469371

IUPACmethyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cccc(F)c1C=O
InChIInChI=1S/C12H9FO3/c1-16-12(15)7-3-5-9-4-2-6-11(13)10(9)8-14/h2,4,6,8H,7H2,1H3
InChIKeyLONIBDDZSBUSKJ-UHFFFAOYSA-N
MW220.20 g/mol
LogP1.55
Rot. Bonds2

About methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate

methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate (PubChem CID 170469371) has the molecular formula C12H9FO3 and a molecular weight of 220.20 g/mol. Its IUPAC name is methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate.

Molecular Properties

Compound Namemethyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate
PubChem CID170469371
Molecular FormulaC12H9FO3
Molecular Weight220.20 g/mol
Exact Mass220.05
IUPAC Namemethyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate
SMILESCOC(=O)CC#Cc1cccc(F)c1C=O
InChIInChI=1S/C12H9FO3/c1-16-12(15)7-3-5-9-4-2-6-11(13)10(9)8-14/h2,4,6,8H,7H2,1H3
InChIKeyLONIBDDZSBUSKJ-UHFFFAOYSA-N
XLogP1.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.20
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-(2-fluoro-3-formylphenyl)but-3-ynoate
CID 170469361
2-fluoro-6-(3-sulfanylprop-1-ynyl)benzaldehyde
CID 169486445
2-fluoro-6-[4-(methylamino)but-1-ynyl]benzaldehyde
CID 170464205
methyl 4-(2,3-diaminophenyl)but-3-ynoate
CID 170469113
methyl 4-fluoro-3-(4-methoxy-4-oxobut-1-ynyl)benzoate
CID 170469999
3-fluoro-2-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170469715
methyl 4-[2-(methylsulfonylmethyl)phenyl]but-3-ynoate
CID 170469996
methyl 4-(3-formyl-1H-indol-4-yl)but-3-ynoate
CID 170470245
methyl 4-(2-formyl-6-hydroxyphenyl)but-3-ynoate
CID 170469314
2-methoxy-6-(4-methoxy-4-oxobut-1-ynyl)benzoic acid
CID 170470065
methyl 4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynoate
CID 170470334
methyl 4-[2-(bromomethyl)phenyl]but-3-ynoate
CID 170470514

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate?
The IUPAC name of methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate (CID 170469371) is methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate.
What is the SMILES notation for methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate?
The canonical SMILES for methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate is COC(=O)CC#Cc1cccc(F)c1C=O.
What is the InChIKey of methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate?
The InChIKey is LONIBDDZSBUSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FO3/c1-16-12(15)7-3-5-9-4-2-6-11(13)10(9)8-14/h2,4,6,8H,7H2,1H3.
What are the key properties of methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate?
methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate has a molecular weight of 220.20 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-fluoro-2-formylphenyl)but-3-ynoate is sourced from PubChem (CID 170469371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).