bis[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazol-2-yl] (E)-but-2-enedioate

C32H34F2N4O4 — CID 70273458

IUPACbis[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazol-2-yl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC1=NCC(CC2CCc3ccc(F)cc3C2)N1)OC1=NCC(CC2CCc3ccc(F)cc3C2)N1
InChIInChI=1S/C32H34F2N4O4/c33-25-7-5-21-3-1-19(11-23(21)15-25)13-27-17-35-31(37-27)41-29(39)9-10-30(40)42-32-36-18-28(38-32)14-20-2-4-22-6-8-26(34)16-24(22)12-20/h5-10,15-16,19-20,27-28H,1-4,11-14,17-18H2,(H,35,37)(H,36,38)/b10-9+
InChIKeyTZRZUMSRQSSXRS-MDZDMXLPSA-N
MW576.64 g/mol
LogP3.95
Rot. Bonds6

About bis[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazol-2-yl] (E)-but-2-enedioate

bis[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazol-2-yl] (E)-but-2-enedioate (PubChem CID 70273458) has the molecular formula C32H34F2N4O4 and a molecular weight of 576.64 g/mol. Its IUPAC name is bis[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazol-2-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazol-2-yl] (E)-but-2-enedioate
PubChem CID70273458
Molecular FormulaC32H34F2N4O4
Molecular Weight576.64 g/mol
Exact Mass576.25
IUPAC Namebis[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazol-2-yl] (E)-but-2-enedioate
SMILESO=C(/C=C/C(=O)OC1=NCC(CC2CCc3ccc(F)cc3C2)N1)OC1=NCC(CC2CCc3ccc(F)cc3C2)N1
InChIInChI=1S/C32H34F2N4O4/c33-25-7-5-21-3-1-19(11-23(21)15-25)13-27-17-35-31(37-27)41-29(39)9-10-30(40)42-32-36-18-28(38-32)14-20-2-4-22-6-8-26(34)16-24(22)12-20/h5-10,15-16,19-20,27-28H,1-4,11-14,17-18H2,(H,35,37)(H,36,38)/b10-9+
InChIKeyTZRZUMSRQSSXRS-MDZDMXLPSA-N
XLogP3.95
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.64
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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 bis[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazol-2-yl] (E)-but-2-enedioate?
The IUPAC name of bis[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazol-2-yl] (E)-but-2-enedioate (CID 70273458) is bis[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazol-2-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazol-2-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazol-2-yl] (E)-but-2-enedioate is O=C(/C=C/C(=O)OC1=NCC(CC2CCc3ccc(F)cc3C2)N1)OC1=NCC(CC2CCc3ccc(F)cc3C2)N1.
What is the InChIKey of bis[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazol-2-yl] (E)-but-2-enedioate?
The InChIKey is TZRZUMSRQSSXRS-MDZDMXLPSA-N. The full InChI is InChI=1S/C32H34F2N4O4/c33-25-7-5-21-3-1-19(11-23(21)15-25)13-27-17-35-31(37-27)41-29(39)9-10-30(40)42-32-36-18-28(38-32)14-20-2-4-22-6-8-26(34)16-24(22)12-20/h5-10,15-16,19-20,27-28H,1-4,11-14,17-18H2,(H,35,37)(H,36,38)/b10-9+.
What are the key properties of bis[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazol-2-yl] (E)-but-2-enedioate?
bis[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazol-2-yl] (E)-but-2-enedioate has a molecular weight of 576.64 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis[5-[(7-fluoro-1,2,3,4-tetrahydronaphthalen-2-yl)methyl]-4,5-dihydro-1H-imidazol-2-yl] (E)-but-2-enedioate is sourced from PubChem (CID 70273458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).