but-2-enedioic acid;(4-methoxyphenyl)-[4-[2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxyethyl]piperazin-1-yl]methanone

C30H34N4O8 — CID 67748170

IUPACbut-2-enedioic acid;(4-methoxyphenyl)-[4-[2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxyethyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(CCOc3cc(C)nc(-c4ccc(OC)cc4)n3)CC2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C26H30N4O4.C4H4O4/c1-19-18-24(28-25(27-19)20-4-8-22(32-2)9-5-20)34-17-16-29-12-14-30(15-13-29)26(31)21-6-10-23(33-3)11-7-21;5-3(6)1-2-4(7)8/h4-11,18H,12-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyUBWNEOHDQPLNRY-UHFFFAOYSA-N
MW578.62 g/mol
LogP3.02
Rot. Bonds10

About but-2-enedioic acid;(4-methoxyphenyl)-[4-[2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxyethyl]piperazin-1-yl]methanone

but-2-enedioic acid;(4-methoxyphenyl)-[4-[2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxyethyl]piperazin-1-yl]methanone (PubChem CID 67748170) has the molecular formula C30H34N4O8 and a molecular weight of 578.62 g/mol. Its IUPAC name is but-2-enedioic acid;(4-methoxyphenyl)-[4-[2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxyethyl]piperazin-1-yl]methanone.

Molecular Properties

Compound Namebut-2-enedioic acid;(4-methoxyphenyl)-[4-[2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxyethyl]piperazin-1-yl]methanone
PubChem CID67748170
Molecular FormulaC30H34N4O8
Molecular Weight578.62 g/mol
Exact Mass578.24
IUPAC Namebut-2-enedioic acid;(4-methoxyphenyl)-[4-[2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxyethyl]piperazin-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCN(CCOc3cc(C)nc(-c4ccc(OC)cc4)n3)CC2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C26H30N4O4.C4H4O4/c1-19-18-24(28-25(27-19)20-4-8-22(32-2)9-5-20)34-17-16-29-12-14-30(15-13-29)26(31)21-6-10-23(33-3)11-7-21;5-3(6)1-2-4(7)8/h4-11,18H,12-17H2,1-3H3;1-2H,(H,5,6)(H,7,8)
InChIKeyUBWNEOHDQPLNRY-UHFFFAOYSA-N
XLogP3.02
TPSA151.62 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.62
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

(4-methoxyphenyl)-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 110638198
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 31112745
(4-ethoxyphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571371
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 27846376
(4-ethylphenyl)-[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571378
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(4-methylsulfanylphenyl)methanone
CID 27846514
[4-(2,5-dimethylpyrazole-3-carbonyl)piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 70768505
[4-[2-(4-methoxyphenoxy)ethyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 27846448
[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]-phenylmethanone
CID 110638188
(2-methoxy-4-pyridinyl)-[4-(2-phenoxyethyl)piperazin-1-yl]methanone
CID 70726421
(3,5-dimethoxyphenyl)-[4-[2-(3-methylphenoxy)ethyl]piperazin-1-yl]methanone
CID 35147974
(3,4-dimethoxyphenyl)-[4-[2-(3-methoxyphenoxy)ethyl]piperazin-1-yl]methanone
CID 71571415

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;(4-methoxyphenyl)-[4-[2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxyethyl]piperazin-1-yl]methanone?
The IUPAC name of but-2-enedioic acid;(4-methoxyphenyl)-[4-[2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxyethyl]piperazin-1-yl]methanone (CID 67748170) is but-2-enedioic acid;(4-methoxyphenyl)-[4-[2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxyethyl]piperazin-1-yl]methanone.
What is the SMILES notation for but-2-enedioic acid;(4-methoxyphenyl)-[4-[2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxyethyl]piperazin-1-yl]methanone?
The canonical SMILES for but-2-enedioic acid;(4-methoxyphenyl)-[4-[2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxyethyl]piperazin-1-yl]methanone is COc1ccc(C(=O)N2CCN(CCOc3cc(C)nc(-c4ccc(OC)cc4)n3)CC2)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;(4-methoxyphenyl)-[4-[2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxyethyl]piperazin-1-yl]methanone?
The InChIKey is UBWNEOHDQPLNRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O4.C4H4O4/c1-19-18-24(28-25(27-19)20-4-8-22(32-2)9-5-20)34-17-16-29-12-14-30(15-13-29)26(31)21-6-10-23(33-3)11-7-21;5-3(6)1-2-4(7)8/h4-11,18H,12-17H2,1-3H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;(4-methoxyphenyl)-[4-[2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxyethyl]piperazin-1-yl]methanone?
but-2-enedioic acid;(4-methoxyphenyl)-[4-[2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxyethyl]piperazin-1-yl]methanone has a molecular weight of 578.62 g/mol, XLogP of 3.02, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;(4-methoxyphenyl)-[4-[2-[2-(4-methoxyphenyl)-6-methylpyrimidin-4-yl]oxyethyl]piperazin-1-yl]methanone is sourced from PubChem (CID 67748170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).