methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate

C29H30ClFN2O5 — CID 46091120

IUPACmethyl 4-[[1-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COC(CN2CCN(C(=O)c3ccc(OC)c(F)c3)CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H30ClFN2O5/c1-36-26-12-9-23(17-25(26)31)28(34)33-15-13-32(14-16-33)18-27(21-7-10-24(30)11-8-21)38-19-20-3-5-22(6-4-20)29(35)37-2/h3-12,17,27H,13-16,18-19H2,1-2H3
InChIKeyHOSBENGGTSBMJN-UHFFFAOYSA-N
MW541.02 g/mol
LogP4.99
Rot. Bonds9

About methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate

methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate (PubChem CID 46091120) has the molecular formula C29H30ClFN2O5 and a molecular weight of 541.02 g/mol. Its IUPAC name is methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
PubChem CID46091120
Molecular FormulaC29H30ClFN2O5
Molecular Weight541.02 g/mol
Exact Mass540.18
IUPAC Namemethyl 4-[[1-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COC(CN2CCN(C(=O)c3ccc(OC)c(F)c3)CC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C29H30ClFN2O5/c1-36-26-12-9-23(17-25(26)31)28(34)33-15-13-32(14-16-33)18-27(21-7-10-24(30)11-8-21)38-19-20-3-5-22(6-4-20)29(35)37-2/h3-12,17,27H,13-16,18-19H2,1-2H3
InChIKeyHOSBENGGTSBMJN-UHFFFAOYSA-N
XLogP4.99
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.02
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46092299
methyl 4-[[(1S)-1-(4-chlorophenyl)-2-[4-(5-fluoro-2-methylbenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 92772164
[4-[(2R)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3,4-difluorophenyl)methanone
CID 98330042
methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-methylthiophene-2-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46091173
methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-methylsulfanylpyridine-3-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 98402504
methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-[(2S)-2-phenylbutanoyl]piperazin-1-yl]ethoxy]methyl]benzoate
CID 92772092
methyl 4-[[(1S)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 92772055
methyl 4-[[(1R)-2-[4-(4-methoxycarbonylbenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98400975
methyl 4-[[(1R)-1-(4-chlorophenyl)-2-[4-(2-fluoro-5-methylphenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate
CID 98445627
methyl 4-[[1-(4-chlorophenyl)-2-[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]ethoxy]methyl]benzoate
CID 46098936
[4-[(2S)-2-(4-chlorophenyl)-2-[[4-(trifluoromethyl)phenyl]methoxy]ethyl]piperazin-1-yl]-(3-methoxyphenyl)methanone
CID 98284901
[4-[(2S)-2-(4-chlorophenyl)-2-[(3-methoxyphenyl)methoxy]ethyl]piperazin-1-yl]-(3-fluorophenyl)methanone
CID 92769825

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate (CID 46091120) is methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate is COC(=O)c1ccc(COC(CN2CCN(C(=O)c3ccc(OC)c(F)c3)CC2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate?
The InChIKey is HOSBENGGTSBMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClFN2O5/c1-36-26-12-9-23(17-25(26)31)28(34)33-15-13-32(14-16-33)18-27(21-7-10-24(30)11-8-21)38-19-20-3-5-22(6-4-20)29(35)37-2/h3-12,17,27H,13-16,18-19H2,1-2H3.
What are the key properties of methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate?
methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate has a molecular weight of 541.02 g/mol, XLogP of 4.99, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(4-chlorophenyl)-2-[4-(3-fluoro-4-methoxybenzoyl)piperazin-1-yl]ethoxy]methyl]benzoate is sourced from PubChem (CID 46091120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).