bis((Z)-but-2-enedioic acid);1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-cyclohexylpiperazine

C33H41ClN2O9 — CID 6436584

IUPACbis((Z)-but-2-enedioic acid);1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-cyclohexylpiperazine
SMILESClc1ccc(C(OCCN2CCN(C3CCCCC3)CC2)c2ccccc2)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C25H33ClN2O.2C4H4O4/c26-23-13-11-22(12-14-23)25(21-7-3-1-4-8-21)29-20-19-27-15-17-28(18-16-27)24-9-5-2-6-10-24;2*5-3(6)1-2-4(7)8/h1,3-4,7-8,11-14,24-25H,2,5-6,9-10,15-20H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyCFEADHDMYFAQIZ-SPIKMXEPSA-N
MW645.15 g/mol
LogP4.82
Rot. Bonds11

About bis((Z)-but-2-enedioic acid);1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-cyclohexylpiperazine

bis((Z)-but-2-enedioic acid);1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-cyclohexylpiperazine (PubChem CID 6436584) has the molecular formula C33H41ClN2O9 and a molecular weight of 645.15 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-cyclohexylpiperazine.

Molecular Properties

Compound Namebis((Z)-but-2-enedioic acid);1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-cyclohexylpiperazine
PubChem CID6436584
Molecular FormulaC33H41ClN2O9
Molecular Weight645.15 g/mol
Exact Mass644.25
IUPAC Namebis((Z)-but-2-enedioic acid);1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-cyclohexylpiperazine
SMILESClc1ccc(C(OCCN2CCN(C3CCCCC3)CC2)c2ccccc2)cc1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C25H33ClN2O.2C4H4O4/c26-23-13-11-22(12-14-23)25(21-7-3-1-4-8-21)29-20-19-27-15-17-28(18-16-27)24-9-5-2-6-10-24;2*5-3(6)1-2-4(7)8/h1,3-4,7-8,11-14,24-25H,2,5-6,9-10,15-20H2;2*1-2H,(H,5,6)(H,7,8)/b;2*2-1-
InChIKeyCFEADHDMYFAQIZ-SPIKMXEPSA-N
XLogP4.82
TPSA164.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.15
LogP ≤ 54.82
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-phenylpiperazine
CID 6436567
1-benzyl-4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazine;but-2-enedioic acid
CID 70573507
(E)-1-[4-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 176945307
1-benzyl-4-[3-(4-chlorophenyl)-3-phenylpropyl]piperazine;bis((Z)-but-2-enedioic acid)
CID 6436573
(3R)-1-[2-[bis(4-chlorophenyl)methoxy]ethyl]piperidine-3-carboxylic acid
CID 10319258
1-[(4-chlorophenyl)methyl]-4-cycloheptylpiperazine;oxalic acid
CID 17366730
2-benzhydryloxy-1-(4-cyclopentylpiperazin-1-yl)ethanone
CID 55583808
4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-1,4-thiazepane;hydrochloride
CID 20846597
1-(2-benzhydryloxyethyl)azetidine
CID 23275348
(Z)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol
CID 21140422
2-[1-[2-[bis(4-chlorophenyl)methoxy]ethyl]pyrrolidin-3-yl]acetic acid
CID 10476538
2-[1-(2-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid
CID 67946514

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-cyclohexylpiperazine?
The IUPAC name of bis((Z)-but-2-enedioic acid);1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-cyclohexylpiperazine (CID 6436584) is bis((Z)-but-2-enedioic acid);1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-cyclohexylpiperazine.
What is the SMILES notation for bis((Z)-but-2-enedioic acid);1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-cyclohexylpiperazine?
The canonical SMILES for bis((Z)-but-2-enedioic acid);1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-cyclohexylpiperazine is Clc1ccc(C(OCCN2CCN(C3CCCCC3)CC2)c2ccccc2)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);1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-cyclohexylpiperazine?
The InChIKey is CFEADHDMYFAQIZ-SPIKMXEPSA-N. The full InChI is InChI=1S/C25H33ClN2O.2C4H4O4/c26-23-13-11-22(12-14-23)25(21-7-3-1-4-8-21)29-20-19-27-15-17-28(18-16-27)24-9-5-2-6-10-24;2*5-3(6)1-2-4(7)8/h1,3-4,7-8,11-14,24-25H,2,5-6,9-10,15-20H2;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-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-cyclohexylpiperazine?
bis((Z)-but-2-enedioic acid);1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-cyclohexylpiperazine has a molecular weight of 645.15 g/mol, XLogP of 4.82, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis((Z)-but-2-enedioic acid);1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-cyclohexylpiperazine is sourced from PubChem (CID 6436584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).