bis[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl] (E)-but-2-enedioate

C42H46N2O8 — CID 67831085

IUPACbis[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl] (E)-but-2-enedioate
SMILESCOc1ccc(C(OC2CCN(OC(=O)/C=C/C(=O)ON3CCC(OC(c4ccccc4)c4ccc(OC)cc4)CC3)CC2)c2ccccc2)cc1
InChIInChI=1S/C42H46N2O8/c1-47-35-17-13-33(14-18-35)41(31-9-5-3-6-10-31)49-37-23-27-43(28-24-37)51-39(45)21-22-40(46)52-44-29-25-38(26-30-44)50-42(32-11-7-4-8-12-32)34-15-19-36(48-2)20-16-34/h3-22,37-38,41-42H,23-30H2,1-2H3/b22-21+
InChIKeyAHVBUHSAZXAWRF-QURGRASLSA-N
MW706.84 g/mol
LogP7.02
Rot. Bonds14

About bis[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl] (E)-but-2-enedioate

bis[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl] (E)-but-2-enedioate (PubChem CID 67831085) has the molecular formula C42H46N2O8 and a molecular weight of 706.84 g/mol. Its IUPAC name is bis[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl] (E)-but-2-enedioate.

Molecular Properties

Compound Namebis[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl] (E)-but-2-enedioate
PubChem CID67831085
Molecular FormulaC42H46N2O8
Molecular Weight706.84 g/mol
Exact Mass706.33
IUPAC Namebis[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl] (E)-but-2-enedioate
SMILESCOc1ccc(C(OC2CCN(OC(=O)/C=C/C(=O)ON3CCC(OC(c4ccccc4)c4ccc(OC)cc4)CC3)CC2)c2ccccc2)cc1
InChIInChI=1S/C42H46N2O8/c1-47-35-17-13-33(14-18-35)41(31-9-5-3-6-10-31)49-37-23-27-43(28-24-37)51-39(45)21-22-40(46)52-44-29-25-38(26-30-44)50-42(32-11-7-4-8-12-32)34-15-19-36(48-2)20-16-34/h3-22,37-38,41-42H,23-30H2,1-2H3/b22-21+
InChIKeyAHVBUHSAZXAWRF-QURGRASLSA-N
XLogP7.02
TPSA96.00 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.84
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl] (E)-but-2-enedioate?
The IUPAC name of bis[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl] (E)-but-2-enedioate (CID 67831085) is bis[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl] (E)-but-2-enedioate.
What is the SMILES notation for bis[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl] (E)-but-2-enedioate?
The canonical SMILES for bis[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl] (E)-but-2-enedioate is COc1ccc(C(OC2CCN(OC(=O)/C=C/C(=O)ON3CCC(OC(c4ccccc4)c4ccc(OC)cc4)CC3)CC2)c2ccccc2)cc1.
What is the InChIKey of bis[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl] (E)-but-2-enedioate?
The InChIKey is AHVBUHSAZXAWRF-QURGRASLSA-N. The full InChI is InChI=1S/C42H46N2O8/c1-47-35-17-13-33(14-18-35)41(31-9-5-3-6-10-31)49-37-23-27-43(28-24-37)51-39(45)21-22-40(46)52-44-29-25-38(26-30-44)50-42(32-11-7-4-8-12-32)34-15-19-36(48-2)20-16-34/h3-22,37-38,41-42H,23-30H2,1-2H3/b22-21+.
What are the key properties of bis[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl] (E)-but-2-enedioate?
bis[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl] (E)-but-2-enedioate has a molecular weight of 706.84 g/mol, XLogP of 7.02, 14 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for bis[4-[(4-methoxyphenyl)-phenylmethoxy]piperidin-1-yl] (E)-but-2-enedioate is sourced from PubChem (CID 67831085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).