(Z)-but-2-enedioic acid;(4-chlorophenyl)-[3-methyl-2-[(1-propan-2-ylpiperidin-4-yl)methoxy]imidazol-4-yl]methanone

C24H30ClN3O6 — CID 11271822

IUPAC(Z)-but-2-enedioic acid;(4-chlorophenyl)-[3-methyl-2-[(1-propan-2-ylpiperidin-4-yl)methoxy]imidazol-4-yl]methanone
SMILESCC(C)N1CCC(COc2ncc(C(=O)c3ccc(Cl)cc3)n2C)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H26ClN3O2.C4H4O4/c1-14(2)24-10-8-15(9-11-24)13-26-20-22-12-18(23(20)3)19(25)16-4-6-17(21)7-5-16;5-3(6)1-2-4(7)8/h4-7,12,14-15H,8-11,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyUDGBUXJTMRXNTI-BTJKTKAUSA-N
MW491.97 g/mol
LogP3.52
Rot. Bonds8

About (Z)-but-2-enedioic acid;(4-chlorophenyl)-[3-methyl-2-[(1-propan-2-ylpiperidin-4-yl)methoxy]imidazol-4-yl]methanone

(Z)-but-2-enedioic acid;(4-chlorophenyl)-[3-methyl-2-[(1-propan-2-ylpiperidin-4-yl)methoxy]imidazol-4-yl]methanone (PubChem CID 11271822) has the molecular formula C24H30ClN3O6 and a molecular weight of 491.97 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;(4-chlorophenyl)-[3-methyl-2-[(1-propan-2-ylpiperidin-4-yl)methoxy]imidazol-4-yl]methanone.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;(4-chlorophenyl)-[3-methyl-2-[(1-propan-2-ylpiperidin-4-yl)methoxy]imidazol-4-yl]methanone
PubChem CID11271822
Molecular FormulaC24H30ClN3O6
Molecular Weight491.97 g/mol
Exact Mass491.18
IUPAC Name(Z)-but-2-enedioic acid;(4-chlorophenyl)-[3-methyl-2-[(1-propan-2-ylpiperidin-4-yl)methoxy]imidazol-4-yl]methanone
SMILESCC(C)N1CCC(COc2ncc(C(=O)c3ccc(Cl)cc3)n2C)CC1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C20H26ClN3O2.C4H4O4/c1-14(2)24-10-8-15(9-11-24)13-26-20-22-12-18(23(20)3)19(25)16-4-6-17(21)7-5-16;5-3(6)1-2-4(7)8/h4-7,12,14-15H,8-11,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyUDGBUXJTMRXNTI-BTJKTKAUSA-N
XLogP3.52
TPSA121.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.97
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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;(4-chlorophenyl)-[3-methyl-2-[(1-propan-2-ylpiperidin-4-yl)methoxy]imidazol-4-yl]methanone?
The IUPAC name of (Z)-but-2-enedioic acid;(4-chlorophenyl)-[3-methyl-2-[(1-propan-2-ylpiperidin-4-yl)methoxy]imidazol-4-yl]methanone (CID 11271822) is (Z)-but-2-enedioic acid;(4-chlorophenyl)-[3-methyl-2-[(1-propan-2-ylpiperidin-4-yl)methoxy]imidazol-4-yl]methanone.
What is the SMILES notation for (Z)-but-2-enedioic acid;(4-chlorophenyl)-[3-methyl-2-[(1-propan-2-ylpiperidin-4-yl)methoxy]imidazol-4-yl]methanone?
The canonical SMILES for (Z)-but-2-enedioic acid;(4-chlorophenyl)-[3-methyl-2-[(1-propan-2-ylpiperidin-4-yl)methoxy]imidazol-4-yl]methanone is CC(C)N1CCC(COc2ncc(C(=O)c3ccc(Cl)cc3)n2C)CC1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;(4-chlorophenyl)-[3-methyl-2-[(1-propan-2-ylpiperidin-4-yl)methoxy]imidazol-4-yl]methanone?
The InChIKey is UDGBUXJTMRXNTI-BTJKTKAUSA-N. The full InChI is InChI=1S/C20H26ClN3O2.C4H4O4/c1-14(2)24-10-8-15(9-11-24)13-26-20-22-12-18(23(20)3)19(25)16-4-6-17(21)7-5-16;5-3(6)1-2-4(7)8/h4-7,12,14-15H,8-11,13H2,1-3H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;(4-chlorophenyl)-[3-methyl-2-[(1-propan-2-ylpiperidin-4-yl)methoxy]imidazol-4-yl]methanone?
(Z)-but-2-enedioic acid;(4-chlorophenyl)-[3-methyl-2-[(1-propan-2-ylpiperidin-4-yl)methoxy]imidazol-4-yl]methanone has a molecular weight of 491.97 g/mol, XLogP of 3.52, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;(4-chlorophenyl)-[3-methyl-2-[(1-propan-2-ylpiperidin-4-yl)methoxy]imidazol-4-yl]methanone is sourced from PubChem (CID 11271822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).