4-chloro-1-(4-fluorophenyl)butan-1-one;1-(4-fluorophenyl)-4-[4-(2-methylquinolin-8-yl)piperazin-1-yl]butan-1-one;2-methyl-8-piperazin-1-ylquinoline

C48H53ClF2N6O2 — CID 157448670

IUPAC4-chloro-1-(4-fluorophenyl)butan-1-one;1-(4-fluorophenyl)-4-[4-(2-methylquinolin-8-yl)piperazin-1-yl]butan-1-one;2-methyl-8-piperazin-1-ylquinoline
SMILESCc1ccc2cccc(N3CCN(CCCC(=O)c4ccc(F)cc4)CC3)c2n1.Cc1ccc2cccc(N3CCNCC3)c2n1.O=C(CCCCl)c1ccc(F)cc1
InChIInChI=1S/C24H26FN3O.C14H17N3.C10H10ClFO/c1-18-7-8-20-4-2-5-22(24(20)26-18)28-16-14-27(15-17-28)13-3-6-23(29)19-9-11-21(25)12-10-19;1-11-5-6-12-3-2-4-13(14(12)16-11)17-9-7-15-8-10-17;11-7-1-2-10(13)8-3-5-9(12)6-4-8/h2,4-5,7-12H,3,6,13-17H2,1H3;2-6,15H,7-10H2,1H3;3-6H,1-2,7H2
InChIKeyBSNOJTRRTXMEDL-UHFFFAOYSA-N
MW819.44 g/mol
LogP9.45
Rot. Bonds11

About 4-chloro-1-(4-fluorophenyl)butan-1-one;1-(4-fluorophenyl)-4-[4-(2-methylquinolin-8-yl)piperazin-1-yl]butan-1-one;2-methyl-8-piperazin-1-ylquinoline

4-chloro-1-(4-fluorophenyl)butan-1-one;1-(4-fluorophenyl)-4-[4-(2-methylquinolin-8-yl)piperazin-1-yl]butan-1-one;2-methyl-8-piperazin-1-ylquinoline (PubChem CID 157448670) has the molecular formula C48H53ClF2N6O2 and a molecular weight of 819.44 g/mol. Its IUPAC name is 4-chloro-1-(4-fluorophenyl)butan-1-one;1-(4-fluorophenyl)-4-[4-(2-methylquinolin-8-yl)piperazin-1-yl]butan-1-one;2-methyl-8-piperazin-1-ylquinoline.

Molecular Properties

Compound Name4-chloro-1-(4-fluorophenyl)butan-1-one;1-(4-fluorophenyl)-4-[4-(2-methylquinolin-8-yl)piperazin-1-yl]butan-1-one;2-methyl-8-piperazin-1-ylquinoline
PubChem CID157448670
Molecular FormulaC48H53ClF2N6O2
Molecular Weight819.44 g/mol
Exact Mass818.39
IUPAC Name4-chloro-1-(4-fluorophenyl)butan-1-one;1-(4-fluorophenyl)-4-[4-(2-methylquinolin-8-yl)piperazin-1-yl]butan-1-one;2-methyl-8-piperazin-1-ylquinoline
SMILESCc1ccc2cccc(N3CCN(CCCC(=O)c4ccc(F)cc4)CC3)c2n1.Cc1ccc2cccc(N3CCNCC3)c2n1.O=C(CCCCl)c1ccc(F)cc1
InChIInChI=1S/C24H26FN3O.C14H17N3.C10H10ClFO/c1-18-7-8-20-4-2-5-22(24(20)26-18)28-16-14-27(15-17-28)13-3-6-23(29)19-9-11-21(25)12-10-19;1-11-5-6-12-3-2-4-13(14(12)16-11)17-9-7-15-8-10-17;11-7-1-2-10(13)8-3-5-9(12)6-4-8/h2,4-5,7-12H,3,6,13-17H2,1H3;2-6,15H,7-10H2,1H3;3-6H,1-2,7H2
InChIKeyBSNOJTRRTXMEDL-UHFFFAOYSA-N
XLogP9.45
TPSA81.67 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.44
LogP ≤ 59.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-(4-fluorophenyl)butan-1-one;1-(4-fluorophenyl)-4-[4-(2-methylquinolin-8-yl)piperazin-1-yl]butan-1-one;2-methyl-8-piperazin-1-ylquinoline?
The IUPAC name of 4-chloro-1-(4-fluorophenyl)butan-1-one;1-(4-fluorophenyl)-4-[4-(2-methylquinolin-8-yl)piperazin-1-yl]butan-1-one;2-methyl-8-piperazin-1-ylquinoline (CID 157448670) is 4-chloro-1-(4-fluorophenyl)butan-1-one;1-(4-fluorophenyl)-4-[4-(2-methylquinolin-8-yl)piperazin-1-yl]butan-1-one;2-methyl-8-piperazin-1-ylquinoline.
What is the SMILES notation for 4-chloro-1-(4-fluorophenyl)butan-1-one;1-(4-fluorophenyl)-4-[4-(2-methylquinolin-8-yl)piperazin-1-yl]butan-1-one;2-methyl-8-piperazin-1-ylquinoline?
The canonical SMILES for 4-chloro-1-(4-fluorophenyl)butan-1-one;1-(4-fluorophenyl)-4-[4-(2-methylquinolin-8-yl)piperazin-1-yl]butan-1-one;2-methyl-8-piperazin-1-ylquinoline is Cc1ccc2cccc(N3CCN(CCCC(=O)c4ccc(F)cc4)CC3)c2n1.Cc1ccc2cccc(N3CCNCC3)c2n1.O=C(CCCCl)c1ccc(F)cc1.
What is the InChIKey of 4-chloro-1-(4-fluorophenyl)butan-1-one;1-(4-fluorophenyl)-4-[4-(2-methylquinolin-8-yl)piperazin-1-yl]butan-1-one;2-methyl-8-piperazin-1-ylquinoline?
The InChIKey is BSNOJTRRTXMEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN3O.C14H17N3.C10H10ClFO/c1-18-7-8-20-4-2-5-22(24(20)26-18)28-16-14-27(15-17-28)13-3-6-23(29)19-9-11-21(25)12-10-19;1-11-5-6-12-3-2-4-13(14(12)16-11)17-9-7-15-8-10-17;11-7-1-2-10(13)8-3-5-9(12)6-4-8/h2,4-5,7-12H,3,6,13-17H2,1H3;2-6,15H,7-10H2,1H3;3-6H,1-2,7H2.
What are the key properties of 4-chloro-1-(4-fluorophenyl)butan-1-one;1-(4-fluorophenyl)-4-[4-(2-methylquinolin-8-yl)piperazin-1-yl]butan-1-one;2-methyl-8-piperazin-1-ylquinoline?
4-chloro-1-(4-fluorophenyl)butan-1-one;1-(4-fluorophenyl)-4-[4-(2-methylquinolin-8-yl)piperazin-1-yl]butan-1-one;2-methyl-8-piperazin-1-ylquinoline has a molecular weight of 819.44 g/mol, XLogP of 9.45, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-(4-fluorophenyl)butan-1-one;1-(4-fluorophenyl)-4-[4-(2-methylquinolin-8-yl)piperazin-1-yl]butan-1-one;2-methyl-8-piperazin-1-ylquinoline is sourced from PubChem (CID 157448670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).