7-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

C23H27Cl2N3O2 — CID 10837169

IUPAC7-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCN(c4ccc(Cl)cc4Cl)CC3)cc2N1
InChIInChI=1S/C23H27Cl2N3O2/c24-18-5-7-22(20(25)15-18)28-12-10-27(11-13-28)9-1-2-14-30-19-6-3-17-4-8-23(29)26-21(17)16-19/h3,5-7,15-16H,1-2,4,8-14H2,(H,26,29)
InChIKeyJAOOSYMZEJIJJJ-UHFFFAOYSA-N
MW448.39 g/mol
LogP4.86
Rot. Bonds7

About 7-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one

7-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (PubChem CID 10837169) has the molecular formula C23H27Cl2N3O2 and a molecular weight of 448.39 g/mol. Its IUPAC name is 7-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name7-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
PubChem CID10837169
Molecular FormulaC23H27Cl2N3O2
Molecular Weight448.39 g/mol
Exact Mass447.15
IUPAC Name7-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2ccc(OCCCCN3CCN(c4ccc(Cl)cc4Cl)CC3)cc2N1
InChIInChI=1S/C23H27Cl2N3O2/c24-18-5-7-22(20(25)15-18)28-12-10-27(11-13-28)9-1-2-14-30-19-6-3-17-4-8-23(29)26-21(17)16-19/h3,5-7,15-16H,1-2,4,8-14H2,(H,26,29)
InChIKeyJAOOSYMZEJIJJJ-UHFFFAOYSA-N
XLogP4.86
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 7-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one (CID 10837169) is 7-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 7-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 7-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2ccc(OCCCCN3CCN(c4ccc(Cl)cc4Cl)CC3)cc2N1.
What is the InChIKey of 7-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is JAOOSYMZEJIJJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O2/c24-18-5-7-22(20(25)15-18)28-12-10-27(11-13-28)9-1-2-14-30-19-6-3-17-4-8-23(29)26-21(17)16-19/h3,5-7,15-16H,1-2,4,8-14H2,(H,26,29).
What are the key properties of 7-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one?
7-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 448.39 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-[4-(2,4-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 10837169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).