methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]acetate

C29H31ClN2O4 — CID 68843556

IUPACmethyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCc2ccc(Cl)cc2)c(CN2CCN(C(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C29H31ClN2O4/c1-35-29(34)19-24-9-12-27(36-21-23-7-10-26(30)11-8-23)25(17-24)20-31-13-15-32(16-14-31)28(33)18-22-5-3-2-4-6-22/h2-12,17H,13-16,18-21H2,1H3
InChIKeyQPORYEDUODPQGO-UHFFFAOYSA-N
MW507.03 g/mol
LogP4.52
Rot. Bonds9

About methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]acetate

methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]acetate (PubChem CID 68843556) has the molecular formula C29H31ClN2O4 and a molecular weight of 507.03 g/mol. Its IUPAC name is methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]acetate
PubChem CID68843556
Molecular FormulaC29H31ClN2O4
Molecular Weight507.03 g/mol
Exact Mass506.20
IUPAC Namemethyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(OCc2ccc(Cl)cc2)c(CN2CCN(C(=O)Cc3ccccc3)CC2)c1
InChIInChI=1S/C29H31ClN2O4/c1-35-29(34)19-24-9-12-27(36-21-23-7-10-26(30)11-8-23)25(17-24)20-31-13-15-32(16-14-31)28(33)18-22-5-3-2-4-6-22/h2-12,17H,13-16,18-21H2,1H3
InChIKeyQPORYEDUODPQGO-UHFFFAOYSA-N
XLogP4.52
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.03
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]acetate with MolForge

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Related Compounds

methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[(4-hydroxypiperidin-1-yl)methyl]phenyl]acetate
CID 68844211
2-[4-[(4-chlorophenyl)methoxy]-3-[(4-phenylmethoxycarbonylpiperazin-1-yl)methyl]phenyl]acetic acid
CID 68843097
[2-[4-chloro-2-[[4-[2-(4-chlorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetyl] 2-[2-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]-4-(trifluoromethyl)phenoxy]acetate
CID 91420955
1-(4-benzylpiperazin-1-yl)-2-(3-fluoro-4-methoxyphenyl)ethanone
CID 110766994
methyl 2-(3-chloro-4-phenylmethoxyphenyl)acetate
CID 561937
(4-benzylpiperazin-1-yl)-[2-[(4-chlorophenyl)methoxy]phenyl]methanone
CID 7964644
4-[[5-(2-methoxy-2-oxoethyl)-2-(3-methylbutoxy)phenyl]methyl]piperazine-1-carboxylic acid
CID 68843420
2-[4-chloro-2-[[4-[2-(4-fluorophenyl)acetyl]piperazin-1-yl]methyl]phenoxy]acetic acid
CID 11633154
2-(4-chlorophenyl)-1-[4-[(3-fluoro-4-methoxyphenyl)methyl]piperazin-1-yl]ethanone
CID 110399355
2-(3-methoxy-4-phenylmethoxyphenyl)-1-pyrrolidin-1-ylethanone
CID 71313895
methyl 2-[4-(3-methylbutoxy)-3-[[4-(phenylcarbamoyl)piperazin-1-yl]methyl]phenyl]acetate
CID 68846554
2-(4-chlorophenyl)-1-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]ethanone
CID 113074065

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]acetate (CID 68843556) is methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]acetate is COC(=O)Cc1ccc(OCc2ccc(Cl)cc2)c(CN2CCN(C(=O)Cc3ccccc3)CC2)c1.
What is the InChIKey of methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]acetate?
The InChIKey is QPORYEDUODPQGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31ClN2O4/c1-35-29(34)19-24-9-12-27(36-21-23-7-10-26(30)11-8-23)25(17-24)20-31-13-15-32(16-14-31)28(33)18-22-5-3-2-4-6-22/h2-12,17H,13-16,18-21H2,1H3.
What are the key properties of methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]acetate?
methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]acetate has a molecular weight of 507.03 g/mol, XLogP of 4.52, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[(4-chlorophenyl)methoxy]-3-[[4-(2-phenylacetyl)piperazin-1-yl]methyl]phenyl]acetate is sourced from PubChem (CID 68843556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).