methyl 2-(3-chlorophenoxy)-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoate

C32H34Cl2N2O4 — CID 67227020

IUPACmethyl 2-(3-chlorophenoxy)-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)OC3)CC2)cc1Oc1cccc(Cl)c1
InChIInChI=1S/C32H34Cl2N2O4/c1-32(2)19-29(22-7-9-24(33)10-8-22)23(21-39-32)20-35-13-15-36(16-14-35)26-11-12-28(31(37)38-3)30(18-26)40-27-6-4-5-25(34)17-27/h4-12,17-18H,13-16,19-21H2,1-3H3
InChIKeyIIFXFQHVVTVJTN-UHFFFAOYSA-N
MW581.54 g/mol
LogP7.35
Rot. Bonds7

About methyl 2-(3-chlorophenoxy)-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoate

methyl 2-(3-chlorophenoxy)-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoate (PubChem CID 67227020) has the molecular formula C32H34Cl2N2O4 and a molecular weight of 581.54 g/mol. Its IUPAC name is methyl 2-(3-chlorophenoxy)-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-(3-chlorophenoxy)-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoate
PubChem CID67227020
Molecular FormulaC32H34Cl2N2O4
Molecular Weight581.54 g/mol
Exact Mass580.19
IUPAC Namemethyl 2-(3-chlorophenoxy)-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)OC3)CC2)cc1Oc1cccc(Cl)c1
InChIInChI=1S/C32H34Cl2N2O4/c1-32(2)19-29(22-7-9-24(33)10-8-22)23(21-39-32)20-35-13-15-36(16-14-35)26-11-12-28(31(37)38-3)30(18-26)40-27-6-4-5-25(34)17-27/h4-12,17-18H,13-16,19-21H2,1-3H3
InChIKeyIIFXFQHVVTVJTN-UHFFFAOYSA-N
XLogP7.35
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.54
LogP ≤ 57.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-(3-chlorophenoxy)-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoate with MolForge

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Related Compounds

methyl 4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]-2-(1-tritylindazol-4-yl)oxybenzoate
CID 67227111
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[3-(methylamino)phenoxy]benzoate
CID 67227162
methyl 2-[2-chloro-3-(methoxymethoxy)phenoxy]-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 67226669
4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoic acid
CID 122622774
methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-[2-(dimethylcarbamoyl)phenoxy]benzoate
CID 68666414
methyl 2-(3-chlorophenoxy)-4-piperazin-1-ylbenzoate
CID 67226117
methyl 4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-2-hydroxybenzoate
CID 170329367
tert-butyl 4-[3-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate
CID 67228086
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[3-[2-(dimethylamino)-2-oxoethoxy]phenoxy]benzoate
CID 67227208
methyl 2-bromo-4-[4-[[2-(4-chlorophenyl)-4,4-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]benzoate
CID 67227206
methyl 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate
CID 67227610
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoate
CID 67227051

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-chlorophenoxy)-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoate?
The IUPAC name of methyl 2-(3-chlorophenoxy)-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoate (CID 67227020) is methyl 2-(3-chlorophenoxy)-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoate.
What is the SMILES notation for methyl 2-(3-chlorophenoxy)-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoate?
The canonical SMILES for methyl 2-(3-chlorophenoxy)-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoate is COC(=O)c1ccc(N2CCN(CC3=C(c4ccc(Cl)cc4)CC(C)(C)OC3)CC2)cc1Oc1cccc(Cl)c1.
What is the InChIKey of methyl 2-(3-chlorophenoxy)-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoate?
The InChIKey is IIFXFQHVVTVJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2N2O4/c1-32(2)19-29(22-7-9-24(33)10-8-22)23(21-39-32)20-35-13-15-36(16-14-35)26-11-12-28(31(37)38-3)30(18-26)40-27-6-4-5-25(34)17-27/h4-12,17-18H,13-16,19-21H2,1-3H3.
What are the key properties of methyl 2-(3-chlorophenoxy)-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoate?
methyl 2-(3-chlorophenoxy)-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoate has a molecular weight of 581.54 g/mol, XLogP of 7.35, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-chlorophenoxy)-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoate is sourced from PubChem (CID 67227020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).