[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone

C21H18ClN3O4 — CID 9146078

IUPAC[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone
SMILESO=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H18ClN3O4/c22-16-2-1-3-18(14-16)23-10-12-24(13-11-23)21(26)20-9-8-19(29-20)15-4-6-17(7-5-15)25(27)28/h1-9,14H,10-13H2
InChIKeyDWUZXVBDICXHSD-UHFFFAOYSA-N
MW411.85 g/mol
LogP4.47
Rot. Bonds4

About [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone

[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone (PubChem CID 9146078) has the molecular formula C21H18ClN3O4 and a molecular weight of 411.85 g/mol. Its IUPAC name is [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone.

Molecular Properties

Compound Name[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone
PubChem CID9146078
Molecular FormulaC21H18ClN3O4
Molecular Weight411.85 g/mol
Exact Mass411.10
IUPAC Name[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone
SMILESO=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCN(c2cccc(Cl)c2)CC1
InChIInChI=1S/C21H18ClN3O4/c22-16-2-1-3-18(14-16)23-10-12-24(13-11-23)21(26)20-9-8-19(29-20)15-4-6-17(7-5-15)25(27)28/h1-9,14H,10-13H2
InChIKeyDWUZXVBDICXHSD-UHFFFAOYSA-N
XLogP4.47
TPSA79.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.85
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-fluorophenyl)furan-2-yl]methanethione
CID 16957254
[4-(1,2-benzothiazol-3-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone
CID 4893085
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-methoxyphenyl)furan-2-yl]methanethione
CID 1323906
[5-(4-fluorophenyl)furan-2-yl]-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 18282964
N-(3-chlorophenyl)-5-(4-nitrophenyl)furan-2-carboxamide
CID 773409
3,4-dihydro-1H-isoquinolin-2-yl-[5-(4-nitrophenyl)furan-2-yl]methanone
CID 27659581
5-[4-(3-chlorophenyl)piperazine-1-carbonyl]-N-methylfuran-2-sulfonamide
CID 38701176
[4-(3-chlorophenyl)piperazin-1-yl]-(2-nitrophenyl)methanone
CID 739922
[5-(3-chlorophenyl)furan-2-yl]-[4-(2-nitrophenyl)piperazin-1-yl]methanethione
CID 3548019
N-[2-[4-(3-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-5-(4-fluorophenyl)furan-2-carboxamide
CID 56502503
[4-(3-chlorophenyl)piperazin-1-yl]-(furan-2-yl)methanone
CID 669410
[4-(1-methylpyrazolo[5,4-d]pyrimidin-4-yl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone
CID 16961658

Frequently Asked Questions

What is the IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone?
The IUPAC name of [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone (CID 9146078) is [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone.
What is the SMILES notation for [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone?
The canonical SMILES for [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone is O=C(c1ccc(-c2ccc([N+](=O)[O-])cc2)o1)N1CCN(c2cccc(Cl)c2)CC1.
What is the InChIKey of [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone?
The InChIKey is DWUZXVBDICXHSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN3O4/c22-16-2-1-3-18(14-16)23-10-12-24(13-11-23)21(26)20-9-8-19(29-20)15-4-6-17(7-5-15)25(27)28/h1-9,14H,10-13H2.
What are the key properties of [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone?
[4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone has a molecular weight of 411.85 g/mol, XLogP of 4.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chlorophenyl)piperazin-1-yl]-[5-(4-nitrophenyl)furan-2-yl]methanone is sourced from PubChem (CID 9146078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).