dimethyl (E)-2-[(2-fluoro-3-methoxyphenyl)methyl]but-2-enedioate

C14H15FO5 — CID 58078424

IUPACdimethyl (E)-2-[(2-fluoro-3-methoxyphenyl)methyl]but-2-enedioate
SMILESCOC(=O)/C=C(\Cc1cccc(OC)c1F)C(=O)OC
InChIInChI=1S/C14H15FO5/c1-18-11-6-4-5-9(13(11)15)7-10(14(17)20-3)8-12(16)19-2/h4-6,8H,7H2,1-3H3/b10-8+
InChIKeySBTONJLCXICMQZ-CSKARUKUSA-N
MW282.27 g/mol
LogP1.65
Rot. Bonds5

About dimethyl (E)-2-[(2-fluoro-3-methoxyphenyl)methyl]but-2-enedioate

dimethyl (E)-2-[(2-fluoro-3-methoxyphenyl)methyl]but-2-enedioate (PubChem CID 58078424) has the molecular formula C14H15FO5 and a molecular weight of 282.27 g/mol. Its IUPAC name is dimethyl (E)-2-[(2-fluoro-3-methoxyphenyl)methyl]but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(2-fluoro-3-methoxyphenyl)methyl]but-2-enedioate
PubChem CID58078424
Molecular FormulaC14H15FO5
Molecular Weight282.27 g/mol
Exact Mass282.09
IUPAC Namedimethyl (E)-2-[(2-fluoro-3-methoxyphenyl)methyl]but-2-enedioate
SMILESCOC(=O)/C=C(\Cc1cccc(OC)c1F)C(=O)OC
InChIInChI=1S/C14H15FO5/c1-18-11-6-4-5-9(13(11)15)7-10(14(17)20-3)8-12(16)19-2/h4-6,8H,7H2,1-3H3/b10-8+
InChIKeySBTONJLCXICMQZ-CSKARUKUSA-N
XLogP1.65
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.27
LogP ≤ 51.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(2-fluoro-3-methoxyphenyl)-3-methoxypropan-2-one
CID 104793398
2-(2-fluoro-3-methoxyphenyl)-1-(4-methoxyphenyl)ethanone
CID 104793354
1-(2-fluoro-3-methoxyphenyl)-3-hydroxyhexan-2-one
CID 103453798
(Z)-2-[2-(2-fluoro-3-methoxyphenyl)ethyl]but-2-enoic acid
CID 174954206
methyl 2-[(2-fluoro-3-methoxyphenyl)methyl-propylamino]acetate
CID 104794477
2-(2-fluoro-3-methoxyphenyl)-1-(2-methylphenyl)ethanone
CID 113453726
3-ethyl-1-(2-fluoro-3-methoxyphenyl)-3-hydroxypentan-2-one
CID 103446967
dimethyl (E)-2-[2-methoxy-6-(2-methoxy-2-oxoethyl)anilino]but-2-enedioate
CID 168569667
1-anilino-3-(2-fluoro-3-methoxyphenyl)propan-2-one
CID 116555441
3-cyclopropyl-1-(2-fluoro-3-methoxyphenyl)butan-2-one
CID 115800224
4-(2-fluoro-3-methoxyphenyl)butanal
CID 104795063
4-amino-1-(2-fluoro-3-methoxyphenyl)pentan-2-one
CID 116555997

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(2-fluoro-3-methoxyphenyl)methyl]but-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(2-fluoro-3-methoxyphenyl)methyl]but-2-enedioate (CID 58078424) is dimethyl (E)-2-[(2-fluoro-3-methoxyphenyl)methyl]but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(2-fluoro-3-methoxyphenyl)methyl]but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(2-fluoro-3-methoxyphenyl)methyl]but-2-enedioate is COC(=O)/C=C(\Cc1cccc(OC)c1F)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(2-fluoro-3-methoxyphenyl)methyl]but-2-enedioate?
The InChIKey is SBTONJLCXICMQZ-CSKARUKUSA-N. The full InChI is InChI=1S/C14H15FO5/c1-18-11-6-4-5-9(13(11)15)7-10(14(17)20-3)8-12(16)19-2/h4-6,8H,7H2,1-3H3/b10-8+.
What are the key properties of dimethyl (E)-2-[(2-fluoro-3-methoxyphenyl)methyl]but-2-enedioate?
dimethyl (E)-2-[(2-fluoro-3-methoxyphenyl)methyl]but-2-enedioate has a molecular weight of 282.27 g/mol, XLogP of 1.65, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(2-fluoro-3-methoxyphenyl)methyl]but-2-enedioate is sourced from PubChem (CID 58078424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).