5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one

C29H29ClN2O5 — CID 22265091

About 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one

5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one (PubChem CID 22265091) has the molecular formula C29H29ClN2O5 and a molecular weight of 521.01 g/mol. Its IUPAC name is 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one.

Molecular Properties

• Compound Name: 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one
• PubChem CID: 22265091
• Molecular Formula: C29H29ClN2O5
• Molecular Weight: 521.01 g/mol
• Exact Mass: 520.18
• IUPAC Name: 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one
• SMILES: COc1cc(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c2c(c1)OC(c1ccccc1)CC2=O
• InChI: InChI=1S/C29H29ClN2O5/c1-35-23-15-26(29-24(33)17-25(37-27(29)16-23)21-5-3-2-4-6-21)36-19-28(34)32-13-11-31(12-14-32)18-20-7-9-22(30)10-8-20/h2-10,15-16,25H,11-14,17-19H2,1H3
• InChIKey: LCLUCIDTDZCXQE-UHFFFAOYSA-N
• XLogP: 4.78
• TPSA: 68.31 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.01
LogP ≤ 5	4.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one?

The IUPAC name of 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one (CID 22265091) is 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one.

What is the SMILES notation for 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one?

The canonical SMILES for 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one is COc1cc(OCC(=O)N2CCN(Cc3ccc(Cl)cc3)CC2)c2c(c1)OC(c1ccccc1)CC2=O.

What is the InChIKey of 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one?

The InChIKey is LCLUCIDTDZCXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O5/c1-35-23-15-26(29-24(33)17-25(37-27(29)16-23)21-5-3-2-4-6-21)36-19-28(34)32-13-11-31(12-14-32)18-20-7-9-22(30)10-8-20/h2-10,15-16,25H,11-14,17-19H2,1H3.

What are the key properties of 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one?

5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one has a molecular weight of 521.01 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-2-oxoethoxy]-7-methoxy-2-phenyl-2,3-dihydrochromen-4-one is sourced from PubChem (CID 22265091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).