methyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate

C29H31ClN2O5 — CID 92772161

IUPACmethyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(CO[C@@H](CN2CCN(C(=O)c3ccccc3Cl)CC2)c2cccc(OC)c2)cc1
InChIInChI=1S/C29H31ClN2O5/c1-35-24-7-5-6-23(18-24)27(37-20-21-10-12-22(13-11-21)29(34)36-2)19-31-14-16-32(17-15-31)28(33)25-8-3-4-9-26(25)30/h3-13,18,27H,14-17,19-20H2,1-2H3/t27-/m0/s1
InChIKeyPXPYSAZGLUCRCC-MHZLTWQESA-N
MW523.03 g/mol
LogP4.85
Rot. Bonds9

About methyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate

methyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate (PubChem CID 92772161) has the molecular formula C29H31ClN2O5 and a molecular weight of 523.03 g/mol. Its IUPAC name is methyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
PubChem CID92772161
Molecular FormulaC29H31ClN2O5
Molecular Weight523.03 g/mol
Exact Mass522.19
IUPAC Namemethyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(CO[C@@H](CN2CCN(C(=O)c3ccccc3Cl)CC2)c2cccc(OC)c2)cc1
InChIInChI=1S/C29H31ClN2O5/c1-35-24-7-5-6-23(18-24)27(37-20-21-10-12-22(13-11-21)29(34)36-2)19-31-14-16-32(17-15-31)28(33)25-8-3-4-9-26(25)30/h3-13,18,27H,14-17,19-20H2,1-2H3/t27-/m0/s1
InChIKeyPXPYSAZGLUCRCC-MHZLTWQESA-N
XLogP4.85
TPSA68.31 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.03
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(1S)-2-[4-(2,6-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98404847
methyl 4-[[(1R)-2-[4-(4-methoxycarbonylbenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98400975
methyl 4-[[(1S)-2-[4-(3-methoxybenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 92772055
methyl 4-[[2-[4-(6-chloropyridine-3-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 46091196
methyl 4-[[(1R)-2-[4-(2-chloro-6-methylpyridine-4-carbonyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98219294
methyl 4-[[2-[4-[3-(2-chlorophenyl)-5-methyl-1,2-oxazole-4-carbonyl]piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 46091192
(2,4-dichlorophenyl)-[4-[2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 46092347
methyl 4-[[1-(3-methoxyphenyl)-2-[4-(4-methylthiadiazole-5-carbonyl)piperazin-1-yl]ethoxy]methyl]benzoate
CID 46092397
methyl 4-[[(1S)-2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate
CID 98402843
(4-ethylphenyl)-[4-[(2S)-2-(3-methoxyphenyl)-2-[(4-methylphenyl)methoxy]ethyl]piperazin-1-yl]methanone
CID 92769426
4-[[(1R)-2-[4-(2,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772239
methyl 4-[[1-(3-methoxyphenyl)-2-[4-[(2R)-2-phenylcyclopropanecarbonyl]piperazin-1-yl]ethoxy]methyl]benzoate
CID 46091137

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate (CID 92772161) is methyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate is COC(=O)c1ccc(CO[C@@H](CN2CCN(C(=O)c3ccccc3Cl)CC2)c2cccc(OC)c2)cc1.
What is the InChIKey of methyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate?
The InChIKey is PXPYSAZGLUCRCC-MHZLTWQESA-N. The full InChI is InChI=1S/C29H31ClN2O5/c1-35-24-7-5-6-23(18-24)27(37-20-21-10-12-22(13-11-21)29(34)36-2)19-31-14-16-32(17-15-31)28(33)25-8-3-4-9-26(25)30/h3-13,18,27H,14-17,19-20H2,1-2H3/t27-/m0/s1.
What are the key properties of methyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate?
methyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate has a molecular weight of 523.03 g/mol, XLogP of 4.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(1R)-2-[4-(2-chlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzoate is sourced from PubChem (CID 92772161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).