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

C29H31ClN2O5 — CID 6436567

IUPAC(Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-phenylpiperazine
SMILESClc1ccc(C(OCCN2CCN(c3ccccc3)CC2)c2ccccc2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C25H27ClN2O.C4H4O4/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;5-3(6)1-2-4(7)8/h1-14,25H,15-20H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOGGLAVIOTPYNCH-BTJKTKAUSA-N
MW523.03 g/mol
LogP4.98
Rot. Bonds9

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

(Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-phenylpiperazine (PubChem CID 6436567) has the molecular formula C29H31ClN2O5 and a molecular weight of 523.03 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-phenylpiperazine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-phenylpiperazine
PubChem CID6436567
Molecular FormulaC29H31ClN2O5
Molecular Weight523.03 g/mol
Exact Mass522.19
IUPAC Name(Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-phenylpiperazine
SMILESClc1ccc(C(OCCN2CCN(c3ccccc3)CC2)c2ccccc2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C25H27ClN2O.C4H4O4/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;5-3(6)1-2-4(7)8/h1-14,25H,15-20H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyOGGLAVIOTPYNCH-BTJKTKAUSA-N
XLogP4.98
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

bis((Z)-but-2-enedioic acid);1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-cyclohexylpiperazine
CID 6436584
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
2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl (E)-3-phenylprop-2-enoate
CID 6433409
2-[4-(4-chlorophenyl)piperazin-1-yl]ethyl 3-phenylprop-2-enoate
CID 20561
[1-(4-chlorophenyl)-3-(4-phenylpiperazin-1-yl)propyl] formate
CID 141319663
(Z)-but-2-enedioic acid;2-[2-[2-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]ethoxy]ethoxy]ethanol
CID 21140422
2-[1-(2-benzhydryloxyethyl)piperidin-4-ylidene]acetic acid
CID 67946514
1-[2-[bis(4-chlorophenyl)methoxy]ethyl]-4-(3-phenylpropyl)piperazine
CID 176945327
bis((Z)-but-2-enedioic acid);4-[3-[4-(4-chlorophenyl)piperazin-1-yl]propyl]morpholine
CID 24840227
4-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-1,4-thiazepane;hydrochloride
CID 20846597

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-phenylpiperazine?
The IUPAC name of (Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-phenylpiperazine (CID 6436567) is (Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-phenylpiperazine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-phenylpiperazine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-phenylpiperazine is Clc1ccc(C(OCCN2CCN(c3ccccc3)CC2)c2ccccc2)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-phenylpiperazine?
The InChIKey is OGGLAVIOTPYNCH-BTJKTKAUSA-N. The full InChI is InChI=1S/C25H27ClN2O.C4H4O4/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;5-3(6)1-2-4(7)8/h1-14,25H,15-20H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-phenylpiperazine?
(Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-phenylpiperazine has a molecular weight of 523.03 g/mol, XLogP of 4.98, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-phenylpiperazine is sourced from PubChem (CID 6436567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).