dimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate

C17H20FNO5 — CID 168568895

IUPACdimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(OC2CCCC2)c(F)c1)C(=O)OC
InChIInChI=1S/C17H20FNO5/c1-22-16(20)10-14(17(21)23-2)19-11-7-8-15(13(18)9-11)24-12-5-3-4-6-12/h7-10,12,19H,3-6H2,1-2H3/b14-10+
InChIKeyBLRXDLFLEMVQDD-GXDHUFHOSA-N
MW337.35 g/mol
LogP2.79
Rot. Bonds6

About dimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate

dimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate (PubChem CID 168568895) has the molecular formula C17H20FNO5 and a molecular weight of 337.35 g/mol. Its IUPAC name is dimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate
PubChem CID168568895
Molecular FormulaC17H20FNO5
Molecular Weight337.35 g/mol
Exact Mass337.13
IUPAC Namedimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1ccc(OC2CCCC2)c(F)c1)C(=O)OC
InChIInChI=1S/C17H20FNO5/c1-22-16(20)10-14(17(21)23-2)19-11-7-8-15(13(18)9-11)24-12-5-3-4-6-12/h7-10,12,19H,3-6H2,1-2H3/b14-10+
InChIKeyBLRXDLFLEMVQDD-GXDHUFHOSA-N
XLogP2.79
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.35
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate (CID 168568895) is dimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate is COC(=O)/C=C(/Nc1ccc(OC2CCCC2)c(F)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate?
The InChIKey is BLRXDLFLEMVQDD-GXDHUFHOSA-N. The full InChI is InChI=1S/C17H20FNO5/c1-22-16(20)10-14(17(21)23-2)19-11-7-8-15(13(18)9-11)24-12-5-3-4-6-12/h7-10,12,19H,3-6H2,1-2H3/b14-10+.
What are the key properties of dimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate?
dimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate has a molecular weight of 337.35 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(4-cyclopentyloxy-3-fluoroanilino)but-2-enedioate is sourced from PubChem (CID 168568895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).