methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate

C17H15FO2 — CID 11651931

IUPACmethyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C17H15FO2/c1-20-17(19)15(11-13-5-3-2-4-6-13)12-14-7-9-16(18)10-8-14/h2-11H,12H2,1H3/b15-11+
InChIKeyIUDWOLRYVRNMLW-RVDMUPIBSA-N
MW270.30 g/mol
LogP3.62
Rot. Bonds4

About methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate

methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate (PubChem CID 11651931) has the molecular formula C17H15FO2 and a molecular weight of 270.30 g/mol. Its IUPAC name is methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate
PubChem CID11651931
Molecular FormulaC17H15FO2
Molecular Weight270.30 g/mol
Exact Mass270.11
IUPAC Namemethyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate
SMILESCOC(=O)/C(=C/c1ccccc1)Cc1ccc(F)cc1
InChIInChI=1S/C17H15FO2/c1-20-17(19)15(11-13-5-3-2-4-6-13)12-14-7-9-16(18)10-8-14/h2-11H,12H2,1H3/b15-11+
InChIKeyIUDWOLRYVRNMLW-RVDMUPIBSA-N
XLogP3.62
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.30
LogP ≤ 53.62
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

methyl (Z)-2-benzyl-3-(4-chlorophenyl)prop-2-enoate
CID 134980752
methyl (Z)-3-(4-fluorophenyl)-2-[(phenylmethoxyamino)methyl]prop-2-enoate
CID 46873036
dimethyl 2-benzylidenebutanedioate
CID 4688794
methyl (Z)-3-phenyl-2-(sulfanylmethyl)prop-2-enoate
CID 42598055
trifluoro-[(Z)-2-methoxycarbonyl-3-phenylprop-2-enyl]boranuide
CID 102173037
methyl (E)-2-[(3-nitrophenyl)methyl]-3-phenylprop-2-enoate
CID 24767611
methyl (2Z)-2-benzylidene-4-methoxybutanoate
CID 122641210
3-benzyl-4-methoxy-4-oxobut-2-enoic acid
CID 54199349
methyl (E)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 10889836
methyl (E)-3-phenyl-2-[(propan-2-ylamino)methyl]prop-2-enoate
CID 10513819
methyl (E)-2-[(2-formylpyrrol-1-yl)methyl]-3-phenylprop-2-enoate
CID 42625123
methyl (Z)-3-(4-fluorophenyl)-2-(thiocyanatomethyl)prop-2-enoate
CID 71449321

Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate?
The IUPAC name of methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate (CID 11651931) is methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate.
What is the SMILES notation for methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate?
The canonical SMILES for methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate is COC(=O)/C(=C/c1ccccc1)Cc1ccc(F)cc1.
What is the InChIKey of methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate?
The InChIKey is IUDWOLRYVRNMLW-RVDMUPIBSA-N. The full InChI is InChI=1S/C17H15FO2/c1-20-17(19)15(11-13-5-3-2-4-6-13)12-14-7-9-16(18)10-8-14/h2-11H,12H2,1H3/b15-11+.
What are the key properties of methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate?
methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate has a molecular weight of 270.30 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-[(4-fluorophenyl)methyl]-3-phenylprop-2-enoate is sourced from PubChem (CID 11651931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).