[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dodecanoate

C35H49Cl2N3O4 — CID 166059463

IUPAC[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)ON1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
InChIInChI=1S/C35H49Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-34(42)44-40-32-27-29(19-17-28(32)18-20-33(40)41)43-26-12-11-21-38-22-24-39(25-23-38)31-15-13-14-30(36)35(31)37/h13-15,17,19,27H,2-12,16,18,20-26H2,1H3
InChIKeyLIMKMCFSVUGLAV-UHFFFAOYSA-N
MW646.70 g/mol
LogP8.63
Rot. Bonds18

About [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dodecanoate

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dodecanoate (PubChem CID 166059463) has the molecular formula C35H49Cl2N3O4 and a molecular weight of 646.70 g/mol. Its IUPAC name is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dodecanoate.

Molecular Properties

Compound Name[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dodecanoate
PubChem CID166059463
Molecular FormulaC35H49Cl2N3O4
Molecular Weight646.70 g/mol
Exact Mass645.31
IUPAC Name[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dodecanoate
SMILESCCCCCCCCCCCC(=O)ON1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21
InChIInChI=1S/C35H49Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-34(42)44-40-32-27-29(19-17-28(32)18-20-33(40)41)43-26-12-11-21-38-22-24-39(25-23-38)31-15-13-14-30(36)35(31)37/h13-15,17,19,27H,2-12,16,18,20-26H2,1H3
InChIKeyLIMKMCFSVUGLAV-UHFFFAOYSA-N
XLogP8.63
TPSA62.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.70
LogP ≤ 58.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] 2-methylbutanoate
CID 164995367
calcium [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] phosphate
CID 56597019
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl hexadecanoate
CID 153290467
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydroquinolin-2-yl]oxymethyl heptanoate
CID 58097023
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxamide
CID 66810500
acetyloxymethyl 7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinoline-1-carboxylate
CID 56597051
1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]ethyl 3-methylbutanoate
CID 50906164
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl 2-aminopropanoate
CID 58096612
3-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]propanal
CID 176723102
[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] 3-methylbutanoate
CID 58096746
[1-[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]-2-methylpropyl] N,N-dimethylcarbamate
CID 58096541
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl]methyl methoxysulfanylformate
CID 167181397

Frequently Asked Questions

What is the IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dodecanoate?
The IUPAC name of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dodecanoate (CID 166059463) is [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dodecanoate.
What is the SMILES notation for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dodecanoate?
The canonical SMILES for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dodecanoate is CCCCCCCCCCCC(=O)ON1C(=O)CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc21.
What is the InChIKey of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dodecanoate?
The InChIKey is LIMKMCFSVUGLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49Cl2N3O4/c1-2-3-4-5-6-7-8-9-10-16-34(42)44-40-32-27-29(19-17-28(32)18-20-33(40)41)43-26-12-11-21-38-22-24-39(25-23-38)31-15-13-14-30(36)35(31)37/h13-15,17,19,27H,2-12,16,18,20-26H2,1H3.
What are the key properties of [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dodecanoate?
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dodecanoate has a molecular weight of 646.70 g/mol, XLogP of 8.63, 18 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dodecanoate is sourced from PubChem (CID 166059463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).