2-(3-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]benzoic acid

C34H35Cl2N3O4 — CID 67226346

IUPAC2-(3-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]benzoic acid
SMILESCN(C)CCOc1ccc(-c2ccc(Cl)cc2)c(CN2CCN(c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)CC2)c1
InChIInChI=1S/C34H35Cl2N3O4/c1-37(2)18-19-42-29-11-13-31(24-6-8-26(35)9-7-24)25(20-29)23-38-14-16-39(17-15-38)28-10-12-32(34(40)41)33(22-28)43-30-5-3-4-27(36)21-30/h3-13,20-22H,14-19,23H2,1-2H3,(H,40,41)
InChIKeyIHTKWWLSSGQPAU-UHFFFAOYSA-N
MW620.58 g/mol
LogP7.41
Rot. Bonds11

About 2-(3-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]benzoic acid

2-(3-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]benzoic acid (PubChem CID 67226346) has the molecular formula C34H35Cl2N3O4 and a molecular weight of 620.58 g/mol. Its IUPAC name is 2-(3-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]benzoic acid.

Molecular Properties

Compound Name2-(3-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]benzoic acid
PubChem CID67226346
Molecular FormulaC34H35Cl2N3O4
Molecular Weight620.58 g/mol
Exact Mass619.20
IUPAC Name2-(3-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]benzoic acid
SMILESCN(C)CCOc1ccc(-c2ccc(Cl)cc2)c(CN2CCN(c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)CC2)c1
InChIInChI=1S/C34H35Cl2N3O4/c1-37(2)18-19-42-29-11-13-31(24-6-8-26(35)9-7-24)25(20-29)23-38-14-16-39(17-15-38)28-10-12-32(34(40)41)33(22-28)43-30-5-3-4-27(36)21-30/h3-13,20-22H,14-19,23H2,1-2H3,(H,40,41)
InChIKeyIHTKWWLSSGQPAU-UHFFFAOYSA-N
XLogP7.41
TPSA65.48 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.58
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-(3-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]benzoic acid with MolForge

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Related Compounds

methyl 2-[4-[4-[[2-(4-chlorophenyl)-5-[3-(dimethylamino)propoxy]phenyl]methyl]piperazin-1-yl]phenoxy]benzoate
CID 174643206
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[3-[2-(dimethylamino)-2-oxoethoxy]phenoxy]benzoate
CID 67227208
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoic acid
CID 67227308
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]phenoxy]benzoic acid
CID 67226008
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[3-(methylamino)phenoxy]benzoate
CID 67227162
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-6-yloxy)benzoate
CID 67227051
methyl 4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-[4-(2-morpholin-4-ylethoxy)phenoxy]benzoate
CID 67227509
tert-butyl 4-[3-[5-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-methoxycarbonylphenoxy]phenyl]piperazine-1-carboxylate
CID 67228086
4-[4-[[4-tert-butyl-2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-2-(1H-indol-5-yloxy)benzoic acid
CID 67226558
methyl 2-(3-chlorophenoxy)-4-[4-[[4-(4-chlorophenyl)-6,6-dimethyl-2,5-dihydropyran-3-yl]methyl]piperazin-1-yl]benzoate
CID 67227020
methyl 2-(2-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]benzoate
CID 67227610
4-[4-[[2-(4-chlorophenyl)phenyl]methyl]piperazin-1-yl]-N-[4-[2-(dimethylamino)ethylamino]-3-nitrophenyl]sulfonyl-2-phenoxybenzamide
CID 53261696

Frequently Asked Questions

What is the IUPAC name of 2-(3-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]benzoic acid?
The IUPAC name of 2-(3-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]benzoic acid (CID 67226346) is 2-(3-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]benzoic acid.
What is the SMILES notation for 2-(3-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]benzoic acid?
The canonical SMILES for 2-(3-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]benzoic acid is CN(C)CCOc1ccc(-c2ccc(Cl)cc2)c(CN2CCN(c3ccc(C(=O)O)c(Oc4cccc(Cl)c4)c3)CC2)c1.
What is the InChIKey of 2-(3-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]benzoic acid?
The InChIKey is IHTKWWLSSGQPAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35Cl2N3O4/c1-37(2)18-19-42-29-11-13-31(24-6-8-26(35)9-7-24)25(20-29)23-38-14-16-39(17-15-38)28-10-12-32(34(40)41)33(22-28)43-30-5-3-4-27(36)21-30/h3-13,20-22H,14-19,23H2,1-2H3,(H,40,41).
What are the key properties of 2-(3-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]benzoic acid?
2-(3-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]benzoic acid has a molecular weight of 620.58 g/mol, XLogP of 7.41, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chlorophenoxy)-4-[4-[[2-(4-chlorophenyl)-5-[2-(dimethylamino)ethoxy]phenyl]methyl]piperazin-1-yl]benzoic acid is sourced from PubChem (CID 67226346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).