1-(2,3-dichlorophenyl)piperazine;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;3-methylidene-6-pentoxy-2,4-dihydro-1H-naphthalene

C49H61Cl4N5O3 — CID 158467233

IUPAC1-(2,3-dichlorophenyl)piperazine;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;3-methylidene-6-pentoxy-2,4-dihydro-1H-naphthalene
SMILESC=C1CCc2ccc(OCCCCC)cc2C1.Clc1cccc(N2CCNCC2)c1Cl.O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIInChI=1S/C23H27Cl2N3O2.C16H22O.C10H12Cl2N2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18;1-3-4-5-10-17-16-9-8-14-7-6-13(2)11-15(14)12-16;11-8-2-1-3-9(10(8)12)14-6-4-13-5-7-14/h3-6,8,16H,1-2,7,9-15H2,(H,26,29);8-9,12H,2-7,10-11H2,1H3;1-3,13H,4-7H2
InChIKeyHFXDJEMDEBRRFM-UHFFFAOYSA-N
MW909.87 g/mol
LogP11.56
Rot. Bonds13

About 1-(2,3-dichlorophenyl)piperazine;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;3-methylidene-6-pentoxy-2,4-dihydro-1H-naphthalene

1-(2,3-dichlorophenyl)piperazine;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;3-methylidene-6-pentoxy-2,4-dihydro-1H-naphthalene (PubChem CID 158467233) has the molecular formula C49H61Cl4N5O3 and a molecular weight of 909.87 g/mol. Its IUPAC name is 1-(2,3-dichlorophenyl)piperazine;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;3-methylidene-6-pentoxy-2,4-dihydro-1H-naphthalene.

Molecular Properties

Compound Name1-(2,3-dichlorophenyl)piperazine;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;3-methylidene-6-pentoxy-2,4-dihydro-1H-naphthalene
PubChem CID158467233
Molecular FormulaC49H61Cl4N5O3
Molecular Weight909.87 g/mol
Exact Mass907.35
IUPAC Name1-(2,3-dichlorophenyl)piperazine;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;3-methylidene-6-pentoxy-2,4-dihydro-1H-naphthalene
SMILESC=C1CCc2ccc(OCCCCC)cc2C1.Clc1cccc(N2CCNCC2)c1Cl.O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1
InChIInChI=1S/C23H27Cl2N3O2.C16H22O.C10H12Cl2N2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18;1-3-4-5-10-17-16-9-8-14-7-6-13(2)11-15(14)12-16;11-8-2-1-3-9(10(8)12)14-6-4-13-5-7-14/h3-6,8,16H,1-2,7,9-15H2,(H,26,29);8-9,12H,2-7,10-11H2,1H3;1-3,13H,4-7H2
InChIKeyHFXDJEMDEBRRFM-UHFFFAOYSA-N
XLogP11.56
TPSA69.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500909.87
LogP ≤ 511.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 11720026
7-[5-[4-(2,3-dichlorophenyl)piperazin-1-yl]pentoxy]-3,4-dihydro-1H-quinolin-2-one
CID 171647773
acetic acid;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 11577060
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;phenylphosphane
CID 174534037
7-[3-[4-(2,3-dichlorophenyl)-1,4-diazepan-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 56597937
8-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-1,3,4,5-tetrahydro-1,3-benzodiazepin-2-one
CID 11951410
7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;pyridine-3-carboxylic acid
CID 131742556
7-(4-bromobutoxy)-3,4-dihydro-1H-naphthalen-2-one;1-(2-methoxyphenyl)piperazine;7-[4-[4-(2-methoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;hydrochloride
CID 157197160
7-[3-[4-(2,3-dichloro-4-hydroxyphenyl)piperazin-1-yl]propoxy]-3,4-dihydro-1H-quinolin-2-one
CID 58807602
7-[4-[4-(2-fluorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 10715828
7-[4-[4-(3-ethoxyphenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one
CID 66559778
[7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-2-oxo-3,4-dihydroquinolin-1-yl] dodecanoate
CID 166059463

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dichlorophenyl)piperazine;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;3-methylidene-6-pentoxy-2,4-dihydro-1H-naphthalene?
The IUPAC name of 1-(2,3-dichlorophenyl)piperazine;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;3-methylidene-6-pentoxy-2,4-dihydro-1H-naphthalene (CID 158467233) is 1-(2,3-dichlorophenyl)piperazine;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;3-methylidene-6-pentoxy-2,4-dihydro-1H-naphthalene.
What is the SMILES notation for 1-(2,3-dichlorophenyl)piperazine;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;3-methylidene-6-pentoxy-2,4-dihydro-1H-naphthalene?
The canonical SMILES for 1-(2,3-dichlorophenyl)piperazine;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;3-methylidene-6-pentoxy-2,4-dihydro-1H-naphthalene is C=C1CCc2ccc(OCCCCC)cc2C1.Clc1cccc(N2CCNCC2)c1Cl.O=C1CCc2ccc(OCCCCN3CCN(c4cccc(Cl)c4Cl)CC3)cc2N1.
What is the InChIKey of 1-(2,3-dichlorophenyl)piperazine;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;3-methylidene-6-pentoxy-2,4-dihydro-1H-naphthalene?
The InChIKey is HFXDJEMDEBRRFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27Cl2N3O2.C16H22O.C10H12Cl2N2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18;1-3-4-5-10-17-16-9-8-14-7-6-13(2)11-15(14)12-16;11-8-2-1-3-9(10(8)12)14-6-4-13-5-7-14/h3-6,8,16H,1-2,7,9-15H2,(H,26,29);8-9,12H,2-7,10-11H2,1H3;1-3,13H,4-7H2.
What are the key properties of 1-(2,3-dichlorophenyl)piperazine;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;3-methylidene-6-pentoxy-2,4-dihydro-1H-naphthalene?
1-(2,3-dichlorophenyl)piperazine;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;3-methylidene-6-pentoxy-2,4-dihydro-1H-naphthalene has a molecular weight of 909.87 g/mol, XLogP of 11.56, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dichlorophenyl)piperazine;7-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy]-3,4-dihydro-1H-quinolin-2-one;3-methylidene-6-pentoxy-2,4-dihydro-1H-naphthalene is sourced from PubChem (CID 158467233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).