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

C28H30ClN3O5 — CID 6436568

IUPAC(Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-pyridin-2-ylpiperazine
SMILESClc1ccc(C(OCCN2CCN(c3ccccn3)CC2)c2ccccc2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H26ClN3O.C4H4O4/c25-22-11-9-21(10-12-22)24(20-6-2-1-3-7-20)29-19-18-27-14-16-28(17-15-27)23-8-4-5-13-26-23;5-3(6)1-2-4(7)8/h1-13,24H,14-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyIUGOYPDQVVTGAS-BTJKTKAUSA-N
MW524.02 g/mol
LogP4.38
Rot. Bonds9

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

(Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-pyridin-2-ylpiperazine (PubChem CID 6436568) has the molecular formula C28H30ClN3O5 and a molecular weight of 524.02 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-pyridin-2-ylpiperazine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-pyridin-2-ylpiperazine
PubChem CID6436568
Molecular FormulaC28H30ClN3O5
Molecular Weight524.02 g/mol
Exact Mass523.19
IUPAC Name(Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-pyridin-2-ylpiperazine
SMILESClc1ccc(C(OCCN2CCN(c3ccccn3)CC2)c2ccccc2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C24H26ClN3O.C4H4O4/c25-22-11-9-21(10-12-22)24(20-6-2-1-3-7-20)29-19-18-27-14-16-28(17-15-27)23-8-4-5-13-26-23;5-3(6)1-2-4(7)8/h1-13,24H,14-19H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyIUGOYPDQVVTGAS-BTJKTKAUSA-N
XLogP4.38
TPSA103.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.02
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 (Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-pyridin-2-ylpiperazine?
The IUPAC name of (Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-pyridin-2-ylpiperazine (CID 6436568) is (Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-pyridin-2-ylpiperazine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-pyridin-2-ylpiperazine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-pyridin-2-ylpiperazine is Clc1ccc(C(OCCN2CCN(c3ccccn3)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-pyridin-2-ylpiperazine?
The InChIKey is IUGOYPDQVVTGAS-BTJKTKAUSA-N. The full InChI is InChI=1S/C24H26ClN3O.C4H4O4/c25-22-11-9-21(10-12-22)24(20-6-2-1-3-7-20)29-19-18-27-14-16-28(17-15-27)23-8-4-5-13-26-23;5-3(6)1-2-4(7)8/h1-13,24H,14-19H2;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-pyridin-2-ylpiperazine?
(Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-pyridin-2-ylpiperazine has a molecular weight of 524.02 g/mol, XLogP of 4.38, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-[2-[(4-chlorophenyl)-phenylmethoxy]ethyl]-4-pyridin-2-ylpiperazine is sourced from PubChem (CID 6436568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).