4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one

C21H18Cl2N2O4 — CID 71698422

IUPAC4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one
SMILESO=C(COc1cc(=O)oc2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H18Cl2N2O4/c22-16-6-5-14(11-17(16)23)24-7-9-25(10-8-24)20(26)13-28-19-12-21(27)29-18-4-2-1-3-15(18)19/h1-6,11-12H,7-10,13H2
InChIKeyPKKUPJBNYDTFOM-UHFFFAOYSA-N
MW433.29 g/mol
LogP3.83
Rot. Bonds4

About 4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one

4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one (PubChem CID 71698422) has the molecular formula C21H18Cl2N2O4 and a molecular weight of 433.29 g/mol. Its IUPAC name is 4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one.

Molecular Properties

Compound Name4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one
PubChem CID71698422
Molecular FormulaC21H18Cl2N2O4
Molecular Weight433.29 g/mol
Exact Mass432.06
IUPAC Name4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one
SMILESO=C(COc1cc(=O)oc2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C21H18Cl2N2O4/c22-16-6-5-14(11-17(16)23)24-7-9-25(10-8-24)20(26)13-28-19-12-21(27)29-18-4-2-1-3-15(18)19/h1-6,11-12H,7-10,13H2
InChIKeyPKKUPJBNYDTFOM-UHFFFAOYSA-N
XLogP3.83
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.29
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-chloro-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 4892556
1-[3-[4-(3,4-dichlorophenyl)piperazine-1-carbonyl]azetidin-1-yl]-2-(2-fluorophenoxy)ethanone
CID 90512620
2-(2-chlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 716264
5-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]-3H-1,3-benzoxazol-2-one
CID 110662246
2-(2-chlorophenoxy)-1-(4-pyridin-4-ylpiperazin-1-yl)ethanone
CID 9254024
4-[2-(4-acetylpiperazin-1-yl)ethoxy]chromen-2-one
CID 171713983
4-[3-(4-phenylpiperazin-1-yl)propoxy]chromen-2-one
CID 132601710
7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 9020059
1-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-[(2-methylidene-3H-1,3-benzoxazol-6-yl)oxy]ethanone
CID 70254981
1-(4-pyridin-2-ylpiperazin-1-yl)-2-(2,4,5-trichlorophenoxy)ethanone
CID 2953997
1-[4-(3-methoxyphenyl)piperazin-1-yl]-2-(2,4,5-trichlorophenoxy)ethanone
CID 30795165
2-(2-chlorophenoxy)-1-[4-(4-methoxyphenyl)piperazin-1-yl]ethanone
CID 2677305

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one?
The IUPAC name of 4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one (CID 71698422) is 4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one.
What is the SMILES notation for 4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one?
The canonical SMILES for 4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one is O=C(COc1cc(=O)oc2ccccc12)N1CCN(c2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one?
The InChIKey is PKKUPJBNYDTFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N2O4/c22-16-6-5-14(11-17(16)23)24-7-9-25(10-8-24)20(26)13-28-19-12-21(27)29-18-4-2-1-3-15(18)19/h1-6,11-12H,7-10,13H2.
What are the key properties of 4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one?
4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one has a molecular weight of 433.29 g/mol, XLogP of 3.83, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(3,4-dichlorophenyl)piperazin-1-yl]-2-oxoethoxy]chromen-2-one is sourced from PubChem (CID 71698422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).