1-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-2-phenylmethoxyethanone

C29H33ClN2O4 — CID 92769696

About 1-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-2-phenylmethoxyethanone

1-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-2-phenylmethoxyethanone (PubChem CID 92769696) has the molecular formula C29H33ClN2O4 and a molecular weight of 509.05 g/mol. Its IUPAC name is 1-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-2-phenylmethoxyethanone.

Molecular Properties

• Compound Name: 1-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-2-phenylmethoxyethanone
• PubChem CID: 92769696
• Molecular Formula: C29H33ClN2O4
• Molecular Weight: 509.05 g/mol
• Exact Mass: 508.21
• IUPAC Name: 1-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-2-phenylmethoxyethanone
• SMILES: COc1cccc([C@H](CN2CCN(C(=O)COCc3ccccc3)CC2)OCc2cccc(Cl)c2)c1
• InChI: InChI=1S/C29H33ClN2O4/c1-34-27-12-6-10-25(18-27)28(36-21-24-9-5-11-26(30)17-24)19-31-13-15-32(16-14-31)29(33)22-35-20-23-7-3-2-4-8-23/h2-12,17-18,28H,13-16,19-22H2,1H3/t28-/m0/s1
• InChIKey: MRHHRUQTXFOXLH-NDEPHWFRSA-N
• XLogP: 4.97
• TPSA: 51.24 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.05
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-2-phenylmethoxyethanone?

The IUPAC name of 1-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-2-phenylmethoxyethanone (CID 92769696) is 1-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-2-phenylmethoxyethanone.

What is the SMILES notation for 1-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-2-phenylmethoxyethanone?

The canonical SMILES for 1-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-2-phenylmethoxyethanone is COc1cccc([C@H](CN2CCN(C(=O)COCc3ccccc3)CC2)OCc2cccc(Cl)c2)c1.

What is the InChIKey of 1-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-2-phenylmethoxyethanone?

The InChIKey is MRHHRUQTXFOXLH-NDEPHWFRSA-N. The full InChI is InChI=1S/C29H33ClN2O4/c1-34-27-12-6-10-25(18-27)28(36-21-24-9-5-11-26(30)17-24)19-31-13-15-32(16-14-31)29(33)22-35-20-23-7-3-2-4-8-23/h2-12,17-18,28H,13-16,19-22H2,1H3/t28-/m0/s1.

What are the key properties of 1-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-2-phenylmethoxyethanone?

1-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-2-phenylmethoxyethanone has a molecular weight of 509.05 g/mol, XLogP of 4.97, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-2-phenylmethoxyethanone is sourced from PubChem (CID 92769696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).