bis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol

C30H35FN2O9 — CID 54585979

IUPACbis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol
SMILESCc1ccc2c(c1)C(c1ccc(F)cc1)CC2N1CCN(CCO)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H27FN2O.2C4H4O4/c1-16-2-7-19-21(14-16)20(17-3-5-18(23)6-4-17)15-22(19)25-10-8-24(9-11-25)12-13-26;2*5-3(6)1-2-4(7)8/h2-7,14,20,22,26H,8-13,15H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyGWSOCLDXSGWQNI-SPIKMXEPSA-N
MW586.61 g/mol
LogP2.74
Rot. Bonds8

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

bis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol (PubChem CID 54585979) has the molecular formula C30H35FN2O9 and a molecular weight of 586.61 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol
PubChem CID54585979
Molecular FormulaC30H35FN2O9
Molecular Weight586.61 g/mol
Exact Mass586.23
IUPAC Namebis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol
SMILESCc1ccc2c(c1)C(c1ccc(F)cc1)CC2N1CCN(CCO)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C22H27FN2O.2C4H4O4/c1-16-2-7-19-21(14-16)20(17-3-5-18(23)6-4-17)15-22(19)25-10-8-24(9-11-25)12-13-26;2*5-3(6)1-2-4(7)8/h2-7,14,20,22,26H,8-13,15H2,1H3;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyGWSOCLDXSGWQNI-SPIKMXEPSA-N
XLogP2.74
TPSA175.91 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.61
LogP ≤ 52.74
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);2-[4-[3-(4-fluorophenyl)-5-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol?
The IUPAC name of bis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol (CID 54585979) is bis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol?
The canonical SMILES for bis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol is Cc1ccc2c(c1)C(c1ccc(F)cc1)CC2N1CCN(CCO)CC1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.
What is the InChIKey of bis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol?
The InChIKey is GWSOCLDXSGWQNI-SPIKMXEPSA-N. The full InChI is InChI=1S/C22H27FN2O.2C4H4O4/c1-16-2-7-19-21(14-16)20(17-3-5-18(23)6-4-17)15-22(19)25-10-8-24(9-11-25)12-13-26;2*5-3(6)1-2-4(7)8/h2-7,14,20,22,26H,8-13,15H2,1H3;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);2-[4-[3-(4-fluorophenyl)-5-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol?
bis((Z)-but-2-enedioic acid);2-[4-[3-(4-fluorophenyl)-5-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol has a molecular weight of 586.61 g/mol, XLogP of 2.74, 8 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);2-[4-[3-(4-fluorophenyl)-5-methyl-2,3-dihydro-1H-inden-1-yl]piperazin-1-yl]ethanol is sourced from PubChem (CID 54585979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).