ethyl 2-[(4-fluorophenyl)methyl]buta-2,3-dienoate

C13H13FO2 — CID 11637140

IUPACethyl 2-[(4-fluorophenyl)methyl]buta-2,3-dienoate
SMILESC=C=C(Cc1ccc(F)cc1)C(=O)OCC
InChIInChI=1S/C13H13FO2/c1-3-11(13(15)16-4-2)9-10-5-7-12(14)8-6-10/h5-8H,1,4,9H2,2H3
InChIKeyVTGZWCQQDRZZQQ-UHFFFAOYSA-N
MW220.24 g/mol
LogP2.64
Rot. Bonds4

About ethyl 2-[(4-fluorophenyl)methyl]buta-2,3-dienoate

ethyl 2-[(4-fluorophenyl)methyl]buta-2,3-dienoate (PubChem CID 11637140) has the molecular formula C13H13FO2 and a molecular weight of 220.24 g/mol. Its IUPAC name is ethyl 2-[(4-fluorophenyl)methyl]buta-2,3-dienoate.

Molecular Properties

Compound Nameethyl 2-[(4-fluorophenyl)methyl]buta-2,3-dienoate
PubChem CID11637140
Molecular FormulaC13H13FO2
Molecular Weight220.24 g/mol
Exact Mass220.09
IUPAC Nameethyl 2-[(4-fluorophenyl)methyl]buta-2,3-dienoate
SMILESC=C=C(Cc1ccc(F)cc1)C(=O)OCC
InChIInChI=1S/C13H13FO2/c1-3-11(13(15)16-4-2)9-10-5-7-12(14)8-6-10/h5-8H,1,4,9H2,2H3
InChIKeyVTGZWCQQDRZZQQ-UHFFFAOYSA-N
XLogP2.64
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.24
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-2-oxopropanoate
CID 159126386
1-O-ethyl 2-O-[5-(4-fluorophenyl)-4-oxopentyl] oxalate
CID 163994694
ethyl 4-(4-fluorophenyl)-2-oxobutanoate
CID 18370942
[3-ethoxy-2-[(4-nitrophenyl)methyl]-3-oxoprop-1-enylidene]azanide
CID 137294116
ethyl (2S)-2-[(4-fluorophenyl)methyl]butanoate
CID 155002155
ethyl (2S)-2-amino-3-(4-fluorophenyl)propanoate
CID 7010712
ethyl 2-(cyclopropyldiazenyl)-4-(4-fluorophenyl)-3-hydroxybut-2-enoate
CID 163742618
ethyl (E)-2-(cyclopropyldiazenyl)-4-(4-fluorophenyl)-3-hydroxybut-2-enoate
CID 146418812
ethyl (E)-4-(4-fluorophenyl)-3-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyldiazenyl]but-2-enoate
CID 139336961
ethyl 2-[(4-bromophenyl)methyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
CID 67189052
ethane;ethyl 2-[benzyl-[(4-fluorophenyl)methyl]amino]-2-oxoacetate
CID 169111632
ethyl 2-benzyl-2-cyano-3-(4-fluorophenyl)propanoate
CID 175273324

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-fluorophenyl)methyl]buta-2,3-dienoate?
The IUPAC name of ethyl 2-[(4-fluorophenyl)methyl]buta-2,3-dienoate (CID 11637140) is ethyl 2-[(4-fluorophenyl)methyl]buta-2,3-dienoate.
What is the SMILES notation for ethyl 2-[(4-fluorophenyl)methyl]buta-2,3-dienoate?
The canonical SMILES for ethyl 2-[(4-fluorophenyl)methyl]buta-2,3-dienoate is C=C=C(Cc1ccc(F)cc1)C(=O)OCC.
What is the InChIKey of ethyl 2-[(4-fluorophenyl)methyl]buta-2,3-dienoate?
The InChIKey is VTGZWCQQDRZZQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13FO2/c1-3-11(13(15)16-4-2)9-10-5-7-12(14)8-6-10/h5-8H,1,4,9H2,2H3.
What are the key properties of ethyl 2-[(4-fluorophenyl)methyl]buta-2,3-dienoate?
ethyl 2-[(4-fluorophenyl)methyl]buta-2,3-dienoate has a molecular weight of 220.24 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-fluorophenyl)methyl]buta-2,3-dienoate is sourced from PubChem (CID 11637140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).