6-chloro-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one

C22H20ClFN2O4 — CID 4892556

IUPAC6-chloro-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(Cl)cc12
InChIInChI=1S/C22H20ClFN2O4/c1-14-10-22(28)30-19-12-20(18(23)11-17(14)19)29-13-21(27)26-8-6-25(7-9-26)16-4-2-15(24)3-5-16/h2-5,10-12H,6-9,13H2,1H3
InChIKeyVRDIENRVHZWTDP-UHFFFAOYSA-N
MW430.86 g/mol
LogP3.62
Rot. Bonds4

About 6-chloro-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one

6-chloro-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one (PubChem CID 4892556) has the molecular formula C22H20ClFN2O4 and a molecular weight of 430.86 g/mol. Its IUPAC name is 6-chloro-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name6-chloro-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
PubChem CID4892556
Molecular FormulaC22H20ClFN2O4
Molecular Weight430.86 g/mol
Exact Mass430.11
IUPAC Name6-chloro-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(Cl)cc12
InChIInChI=1S/C22H20ClFN2O4/c1-14-10-22(28)30-19-12-20(18(23)11-17(14)19)29-13-21(27)26-8-6-25(7-9-26)16-4-2-15(24)3-5-16/h2-5,10-12H,6-9,13H2,1H3
InChIKeyVRDIENRVHZWTDP-UHFFFAOYSA-N
XLogP3.62
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.86
LogP ≤ 53.62
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-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one
CID 7468971
6-chloro-4-methyl-7-[2-(4-methylpiperidin-1-yl)-2-oxoethoxy]chromen-2-one
CID 7954018
2-(2,5-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 17217386
1-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]imidazolidin-2-one
CID 7468929
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxy-N-(4-piperidin-1-ylphenyl)acetamide
CID 4823857
2-(2,4-dichlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 2304004
6-chloro-7-[2-[4-[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 41057980
2-(2-chlorophenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 716264
2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetic acid
CID 782909
2-[4-[2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]-N-(2-ethylphenyl)acetamide
CID 30833951
2-(2,4-dimethylphenoxy)-1-[4-(4-fluorophenyl)piperazin-1-yl]ethanone
CID 965458
ethyl 2-(6-chloro-4-methyl-2-oxochromen-7-yl)oxyacetate
CID 782904

Frequently Asked Questions

What is the IUPAC name of 6-chloro-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The IUPAC name of 6-chloro-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one (CID 4892556) is 6-chloro-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one.
What is the SMILES notation for 6-chloro-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The canonical SMILES for 6-chloro-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCC(=O)N3CCN(c4ccc(F)cc4)CC3)c(Cl)cc12.
What is the InChIKey of 6-chloro-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The InChIKey is VRDIENRVHZWTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN2O4/c1-14-10-22(28)30-19-12-20(18(23)11-17(14)19)29-13-21(27)26-8-6-25(7-9-26)16-4-2-15(24)3-5-16/h2-5,10-12H,6-9,13H2,1H3.
What are the key properties of 6-chloro-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
6-chloro-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one has a molecular weight of 430.86 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one is sourced from PubChem (CID 4892556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).