[4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-yl]methanone;oxolane

C24H28Cl2N2O4 — CID 90485120

IUPAC[4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-yl]methanone;oxolane
SMILESC1CCOC1.CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)o1
InChIInChI=1S/C20H20Cl2N2O3.C4H8O/c1-20(2,26)8-7-15-4-6-18(27-15)19(25)24-11-9-23(10-12-24)14-3-5-16(21)17(22)13-14;1-2-4-5-3-1/h3-6,13,26H,9-12H2,1-2H3;1-4H2
InChIKeyZIYDJOZCAZQGMQ-UHFFFAOYSA-N
MW479.40 g/mol
LogP4.47
Rot. Bonds2

About [4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-yl]methanone;oxolane

[4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-yl]methanone;oxolane (PubChem CID 90485120) has the molecular formula C24H28Cl2N2O4 and a molecular weight of 479.40 g/mol. Its IUPAC name is [4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-yl]methanone;oxolane.

Molecular Properties

Compound Name[4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-yl]methanone;oxolane
PubChem CID90485120
Molecular FormulaC24H28Cl2N2O4
Molecular Weight479.40 g/mol
Exact Mass478.14
IUPAC Name[4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-yl]methanone;oxolane
SMILESC1CCOC1.CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)o1
InChIInChI=1S/C20H20Cl2N2O3.C4H8O/c1-20(2,26)8-7-15-4-6-18(27-15)19(25)24-11-9-23(10-12-24)14-3-5-16(21)17(22)13-14;1-2-4-5-3-1/h3-6,13,26H,9-12H2,1-2H3;1-4H2
InChIKeyZIYDJOZCAZQGMQ-UHFFFAOYSA-N
XLogP4.47
TPSA66.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.40
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[1-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]piperidin-3-yl]-morpholin-4-ylmethanone
CID 91837500
[4-(4-chlorophenyl)piperazin-1-yl]-[4-(3-hydroxy-3-methylbut-1-ynyl)phenyl]methanone
CID 1070449
2-[(3R)-4-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]morpholin-3-yl]acetic acid
CID 95712931
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 113080152
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(4-fluorophenyl)methanone
CID 17217210
N-cyclopropyl-2-[4-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-carbonyl]morpholin-3-yl]acetamide
CID 56895514
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]pentan-1-one
CID 17217206
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[(2S)-oxolan-2-yl]methanone
CID 1247457
[4-(3,4-dichlorophenyl)piperazin-1-yl]-(oxolan-2-yl)methanone
CID 2971476
4-(3,4-dichlorophenyl)-N-ethylpiperazine-1-carboxamide
CID 3323200
[4-(3-chloro-4-methylphenyl)piperazin-1-yl]-(2-chlorophenyl)methanone
CID 16644825
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[4-(4-methoxyphenoxy)phenyl]methanone
CID 25093752

Frequently Asked Questions

What is the IUPAC name of [4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-yl]methanone;oxolane?
The IUPAC name of [4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-yl]methanone;oxolane (CID 90485120) is [4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-yl]methanone;oxolane.
What is the SMILES notation for [4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-yl]methanone;oxolane?
The canonical SMILES for [4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-yl]methanone;oxolane is C1CCOC1.CC(C)(O)C#Cc1ccc(C(=O)N2CCN(c3ccc(Cl)c(Cl)c3)CC2)o1.
What is the InChIKey of [4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-yl]methanone;oxolane?
The InChIKey is ZIYDJOZCAZQGMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl2N2O3.C4H8O/c1-20(2,26)8-7-15-4-6-18(27-15)19(25)24-11-9-23(10-12-24)14-3-5-16(21)17(22)13-14;1-2-4-5-3-1/h3-6,13,26H,9-12H2,1-2H3;1-4H2.
What are the key properties of [4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-yl]methanone;oxolane?
[4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-yl]methanone;oxolane has a molecular weight of 479.40 g/mol, XLogP of 4.47, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3,4-dichlorophenyl)piperazin-1-yl]-[5-(3-hydroxy-3-methylbut-1-ynyl)furan-2-yl]methanone;oxolane is sourced from PubChem (CID 90485120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).