bis((Z)-but-2-enedioic acid);1-[3-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propyl]imidazolidin-2-one

C33H38ClFN4O9 — CID 54586951

IUPACbis((Z)-but-2-enedioic acid);1-[3-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propyl]imidazolidin-2-one
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1NCCN1CCCN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1
InChIInChI=1S/C25H30ClFN4O.2C4H4O4/c26-19-4-7-21-23(16-19)22(18-2-5-20(27)6-3-18)17-24(21)30-14-12-29(13-15-30)9-1-10-31-11-8-28-25(31)32;2*5-3(6)1-2-4(7)8/h2-7,16,22,24H,1,8-15,17H2,(H,28,32);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyHTNLHBKOBSWJAR-SPIKMXEPSA-N
MW689.14 g/mol
LogP3.51
Rot. Bonds10

About bis((Z)-but-2-enedioic acid);1-[3-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propyl]imidazolidin-2-one

bis((Z)-but-2-enedioic acid);1-[3-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propyl]imidazolidin-2-one (PubChem CID 54586951) has the molecular formula C33H38ClFN4O9 and a molecular weight of 689.14 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);1-[3-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propyl]imidazolidin-2-one.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);1-[3-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propyl]imidazolidin-2-one
PubChem CID54586951
Molecular FormulaC33H38ClFN4O9
Molecular Weight689.14 g/mol
Exact Mass688.23
IUPAC Namebis((Z)-but-2-enedioic acid);1-[3-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propyl]imidazolidin-2-one
SMILESO=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1NCCN1CCCN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1
InChIInChI=1S/C25H30ClFN4O.2C4H4O4/c26-19-4-7-21-23(16-19)22(18-2-5-20(27)6-3-18)17-24(21)30-14-12-29(13-15-30)9-1-10-31-11-8-28-25(31)32;2*5-3(6)1-2-4(7)8/h2-7,16,22,24H,1,8-15,17H2,(H,28,32);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyHTNLHBKOBSWJAR-SPIKMXEPSA-N
XLogP3.51
TPSA188.02 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500689.14
LogP ≤ 53.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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((Z)-but-2-enedioic acid);1-[3-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propyl]imidazolidin-2-one?
The IUPAC name of bis((Z)-but-2-enedioic acid);1-[3-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propyl]imidazolidin-2-one (CID 54586951) is bis((Z)-but-2-enedioic acid);1-[3-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propyl]imidazolidin-2-one.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);1-[3-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propyl]imidazolidin-2-one?
The canonical SMILES for bis((Z)-but-2-enedioic acid);1-[3-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propyl]imidazolidin-2-one is O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.O=C1NCCN1CCCN1CCN(C2CC(c3ccc(F)cc3)c3cc(Cl)ccc32)CC1.
What is the InChIKey of bis((Z)-but-2-enedioic acid);1-[3-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propyl]imidazolidin-2-one?
The InChIKey is HTNLHBKOBSWJAR-SPIKMXEPSA-N. The full InChI is InChI=1S/C25H30ClFN4O.2C4H4O4/c26-19-4-7-21-23(16-19)22(18-2-5-20(27)6-3-18)17-24(21)30-14-12-29(13-15-30)9-1-10-31-11-8-28-25(31)32;2*5-3(6)1-2-4(7)8/h2-7,16,22,24H,1,8-15,17H2,(H,28,32);2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-.
What are the key properties of bis((Z)-but-2-enedioic acid);1-[3-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propyl]imidazolidin-2-one?
bis((Z)-but-2-enedioic acid);1-[3-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propyl]imidazolidin-2-one has a molecular weight of 689.14 g/mol, XLogP of 3.51, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);1-[3-[4-[5-chloro-3-(4-fluorophenyl)-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]propyl]imidazolidin-2-one is sourced from PubChem (CID 54586951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).