3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one

C28H25ClN2O5 — CID 22264820

IUPAC3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one
SMILESO=C(COc1c(-c2ccccc2)oc2cc(O)ccc2c1=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H25ClN2O5/c29-21-8-6-19(7-9-21)17-30-12-14-31(15-13-30)25(33)18-35-28-26(34)23-11-10-22(32)16-24(23)36-27(28)20-4-2-1-3-5-20/h1-11,16,32H,12-15,17-18H2
InChIKeyZSHFCAYWFPVZBT-UHFFFAOYSA-N
MW504.97 g/mol
LogP4.54
Rot. Bonds6

About 3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one

3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one (PubChem CID 22264820) has the molecular formula C28H25ClN2O5 and a molecular weight of 504.97 g/mol. Its IUPAC name is 3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one.

Molecular Properties

Compound Name3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one
PubChem CID22264820
Molecular FormulaC28H25ClN2O5
Molecular Weight504.97 g/mol
Exact Mass504.15
IUPAC Name3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one
SMILESO=C(COc1c(-c2ccccc2)oc2cc(O)ccc2c1=O)N1CCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C28H25ClN2O5/c29-21-8-6-19(7-9-21)17-30-12-14-31(15-13-30)25(33)18-35-28-26(34)23-11-10-22(32)16-24(23)36-27(28)20-4-2-1-3-5-20/h1-11,16,32H,12-15,17-18H2
InChIKeyZSHFCAYWFPVZBT-UHFFFAOYSA-N
XLogP4.54
TPSA83.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.97
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[2-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one
CID 69296855
5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-2-phenylchromen-4-one
CID 22264734
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(2,3,6-trichlorophenoxy)ethanone
CID 22264131
2,4,6-tribromo-3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]benzaldehyde
CID 22263727
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-(6-hydroxyquinolin-2-yl)oxyethanone
CID 22264482
2-[2,6-bis(hydroxymethyl)-4-methylphenoxy]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22264424
1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-[2,6-di(propan-2-yl)phenoxy]ethanone
CID 22264456
3-(4-benzylpiperazine-1-carbonyl)-2-phenylchromen-4-one
CID 14304994
2-(4-chloronaphthalen-1-yl)oxy-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 54158634
1-(4-benzylpiperazin-1-yl)-2-(3,5-dichlorophenoxy)ethanone
CID 22264923
1-(4-benzylpiperazin-1-yl)-2-(2,4-dichlorophenoxy)ethanone
CID 1187384
2-[2-(1,3-benzoxazol-2-yl)phenoxy]-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]ethanone
CID 22263702

Frequently Asked Questions

What is the IUPAC name of 3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one?
The IUPAC name of 3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one (CID 22264820) is 3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one.
What is the SMILES notation for 3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one?
The canonical SMILES for 3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one is O=C(COc1c(-c2ccccc2)oc2cc(O)ccc2c1=O)N1CCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of 3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one?
The InChIKey is ZSHFCAYWFPVZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN2O5/c29-21-8-6-19(7-9-21)17-30-12-14-31(15-13-30)25(33)18-35-28-26(34)23-11-10-22(32)16-24(23)36-27(28)20-4-2-1-3-5-20/h1-11,16,32H,12-15,17-18H2.
What are the key properties of 3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one?
3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one has a molecular weight of 504.97 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-hydroxy-2-phenylchromen-4-one is sourced from PubChem (CID 22264820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).