[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone

C23H17Cl7N2O3 — CID 19296949

IUPAC[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C23H17Cl7N2O3/c24-13-2-1-12(15(25)9-13)10-31-5-7-32(8-6-31)23(33)16-4-3-14(35-16)11-34-22-20(29)18(27)17(26)19(28)21(22)30/h1-4,9H,5-8,10-11H2
InChIKeyLWWLMBOXYLMGPX-UHFFFAOYSA-N
MW617.57 g/mol
LogP8.39
Rot. Bonds6

About [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone

[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone (PubChem CID 19296949) has the molecular formula C23H17Cl7N2O3 and a molecular weight of 617.57 g/mol. Its IUPAC name is [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone.

Molecular Properties

Compound Name[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone
PubChem CID19296949
Molecular FormulaC23H17Cl7N2O3
Molecular Weight617.57 g/mol
Exact Mass613.91
IUPAC Name[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone
SMILESO=C(c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C23H17Cl7N2O3/c24-13-2-1-12(15(25)9-13)10-31-5-7-32(8-6-31)23(33)16-4-3-14(35-16)11-34-22-20(29)18(27)17(26)19(28)21(22)30/h1-4,9H,5-8,10-11H2
InChIKeyLWWLMBOXYLMGPX-UHFFFAOYSA-N
XLogP8.39
TPSA45.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.57
LogP ≤ 58.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

[5-[(2,3-dichlorophenoxy)methyl]furan-2-yl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19295297
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,4,6-trichlorophenoxy)methyl]furan-2-yl]methanone
CID 19290960
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone
CID 19323472
[4-[(2-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-[5-[(2,6-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 19290971
[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]-[4-[[3-(trifluoromethyl)phenyl]methyl]piperazin-1-yl]methanone
CID 19329641
[4-[(2-chlorophenyl)methyl]piperazin-1-yl]-[5-[(3,5-dimethylphenoxy)methyl]furan-2-yl]methanone
CID 19294853
methyl 4-[[5-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]furan-2-yl]methoxy]benzoate
CID 19290987
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(2-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19294871
[5-[(4-bromophenoxy)methyl]furan-2-yl]-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]methanone
CID 19325456
[4-[(4-chlorophenoxy)methyl]phenyl]-[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]methanone
CID 19296952
[5-[(3-chlorophenoxy)methyl]furan-2-yl]-[4-[(4-methylphenyl)methyl]piperazin-1-yl]methanone
CID 19297059
[5-[(4-chloro-2-methylphenoxy)methyl]furan-2-yl]-[4-[(1,3-dimethylpyrazol-4-yl)methyl]piperazin-1-yl]methanone
CID 19333770

Frequently Asked Questions

What is the IUPAC name of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone?
The IUPAC name of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone (CID 19296949) is [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone.
What is the SMILES notation for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone?
The canonical SMILES for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone is O=C(c1ccc(COc2c(Cl)c(Cl)c(Cl)c(Cl)c2Cl)o1)N1CCN(Cc2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone?
The InChIKey is LWWLMBOXYLMGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17Cl7N2O3/c24-13-2-1-12(15(25)9-13)10-31-5-7-32(8-6-31)23(33)16-4-3-14(35-16)11-34-22-20(29)18(27)17(26)19(28)21(22)30/h1-4,9H,5-8,10-11H2.
What are the key properties of [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone?
[4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone has a molecular weight of 617.57 g/mol, XLogP of 8.39, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,4-dichlorophenyl)methyl]piperazin-1-yl]-[5-[(2,3,4,5,6-pentachlorophenoxy)methyl]furan-2-yl]methanone is sourced from PubChem (CID 19296949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).