[4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone

C25H27ClN2O4 — CID 92768528

IUPAC[4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCOc1cccc([C@@H](CN2CCN(C(=O)c3ccco3)CC2)OCc2cccc(Cl)c2)c1
InChIInChI=1S/C25H27ClN2O4/c1-30-22-8-3-6-20(16-22)24(32-18-19-5-2-7-21(26)15-19)17-27-10-12-28(13-11-27)25(29)23-9-4-14-31-23/h2-9,14-16,24H,10-13,17-18H2,1H3/t24-/m1/s1
InChIKeyXEDLOSBAOILGFP-XMMPIXPASA-N
MW454.95 g/mol
LogP4.66
Rot. Bonds8

About [4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone

[4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone (PubChem CID 92768528) has the molecular formula C25H27ClN2O4 and a molecular weight of 454.95 g/mol. Its IUPAC name is [4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone.

Molecular Properties

Compound Name[4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
PubChem CID92768528
Molecular FormulaC25H27ClN2O4
Molecular Weight454.95 g/mol
Exact Mass454.17
IUPAC Name[4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone
SMILESCOc1cccc([C@@H](CN2CCN(C(=O)c3ccco3)CC2)OCc2cccc(Cl)c2)c1
InChIInChI=1S/C25H27ClN2O4/c1-30-22-8-3-6-20(16-22)24(32-18-19-5-2-7-21(26)15-19)17-27-10-12-28(13-11-27)25(29)23-9-4-14-31-23/h2-9,14-16,24H,10-13,17-18H2,1H3/t24-/m1/s1
InChIKeyXEDLOSBAOILGFP-XMMPIXPASA-N
XLogP4.66
TPSA55.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.95
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(2,5-difluorophenyl)methanone
CID 92771345
(3-chloro-1-benzothiophen-2-yl)-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]methanone
CID 98284836
[4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-cyclohexylmethanone
CID 46090387
1-[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 92769696
4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 93017263
[4-[(2R)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-[3-(2,6-dichlorophenyl)-5-methyl-1,2-oxazol-4-yl]methanone
CID 98379527
4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-(3,4,5-trimethoxyphenyl)piperazine-1-carboxamide
CID 98257301
4-[2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-N-[4-(difluoromethoxy)phenyl]piperazine-1-carboxamide
CID 46099138
(2,4-dichlorophenyl)-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 46092347
1-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine
CID 98403135
[4-[(2R)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3,5-difluorophenyl)methanone
CID 92771165
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-methylphenyl)methanone
CID 92769612

Frequently Asked Questions

What is the IUPAC name of [4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone?
The IUPAC name of [4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone (CID 92768528) is [4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone.
What is the SMILES notation for [4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone?
The canonical SMILES for [4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone is COc1cccc([C@@H](CN2CCN(C(=O)c3ccco3)CC2)OCc2cccc(Cl)c2)c1.
What is the InChIKey of [4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone?
The InChIKey is XEDLOSBAOILGFP-XMMPIXPASA-N. The full InChI is InChI=1S/C25H27ClN2O4/c1-30-22-8-3-6-20(16-22)24(32-18-19-5-2-7-21(26)15-19)17-27-10-12-28(13-11-27)25(29)23-9-4-14-31-23/h2-9,14-16,24H,10-13,17-18H2,1H3/t24-/m1/s1.
What are the key properties of [4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone?
[4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone has a molecular weight of 454.95 g/mol, XLogP of 4.66, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2S)-2-[(3-chlorophenyl)methoxy]-2-(3-methoxyphenyl)ethyl]piperazin-1-yl]-(furan-2-yl)methanone is sourced from PubChem (CID 92768528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).