7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one

C22H21ClN2O4 — CID 9020059

IUPAC7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(=O)N3CCN(c4ccccc4Cl)CC3)ccc12
InChIInChI=1S/C22H21ClN2O4/c1-15-12-22(27)29-20-13-16(6-7-17(15)20)28-14-21(26)25-10-8-24(9-11-25)19-5-3-2-4-18(19)23/h2-7,12-13H,8-11,14H2,1H3
InChIKeyZVAKDTUOELIZTQ-UHFFFAOYSA-N
MW412.87 g/mol
LogP3.48
Rot. Bonds4

About 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one

7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one (PubChem CID 9020059) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one.

Molecular Properties

Compound Name7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
PubChem CID9020059
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC Name7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
SMILESCc1cc(=O)oc2cc(OCC(=O)N3CCN(c4ccccc4Cl)CC3)ccc12
InChIInChI=1S/C22H21ClN2O4/c1-15-12-22(27)29-20-13-16(6-7-17(15)20)28-14-21(26)25-10-8-24(9-11-25)19-5-3-2-4-18(19)23/h2-7,12-13H,8-11,14H2,1H3
InChIKeyZVAKDTUOELIZTQ-UHFFFAOYSA-N
XLogP3.48
TPSA62.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 53.48
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

ethyl 2-(4-chlorophenyl)-2-[4-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]piperazin-1-yl]acetate
CID 24560524
N-methyl-2-(4-methyl-2-oxochromen-7-yl)oxy-N-[(2-pyrrolidin-1-ylphenyl)methyl]acetamide
CID 31645462
N-(2-chlorophenyl)-2-(4-methyl-2-oxochromen-7-yl)oxyacetamide
CID 728654
7-[2-(azocan-1-yl)-2-oxoethoxy]-4-phenylchromen-2-one
CID 8806120
6-chloro-4-methyl-7-(2-oxo-2-pyrrolidin-1-ylethoxy)chromen-2-one
CID 7468971
2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 4616193
6-chloro-7-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one
CID 4892556
(4-methyl-2-oxochromen-7-yl) 2-(2-chlorophenoxy)acetate
CID 3293400
(3,4-dichlorophenyl) 2-(4-methyl-2-oxochromen-7-yl)oxyacetate
CID 1112325
4-methyl-7-(2-naphthalen-2-yl-2-oxoethoxy)chromen-2-one
CID 882295
tert-butyl 3-[2-(4-methyl-2-oxochromen-7-yl)oxyacetyl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 172639776
7-[2-(2-benzylpyrrolidin-1-yl)-2-oxoethoxy]-4-methylchromen-2-one
CID 24627943

Frequently Asked Questions

What is the IUPAC name of 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The IUPAC name of 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one (CID 9020059) is 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one.
What is the SMILES notation for 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The canonical SMILES for 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one is Cc1cc(=O)oc2cc(OCC(=O)N3CCN(c4ccccc4Cl)CC3)ccc12.
What is the InChIKey of 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
The InChIKey is ZVAKDTUOELIZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-15-12-22(27)29-20-13-16(6-7-17(15)20)28-14-21(26)25-10-8-24(9-11-25)19-5-3-2-4-18(19)23/h2-7,12-13H,8-11,14H2,1H3.
What are the key properties of 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one?
7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one has a molecular weight of 412.87 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-[4-(2-chlorophenyl)piperazin-1-yl]-2-oxoethoxy]-4-methylchromen-2-one is sourced from PubChem (CID 9020059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).