3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-1-(4-methylphenoxy)butan-2-one;4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-2-oxobutoxy]benzoic acid

C72H76Cl4N2O8 — CID 91568815

IUPAC3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-1-(4-methylphenoxy)butan-2-one;4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-2-oxobutoxy]benzoic acid
SMILESCN(CCCc1ccc(OC(C)(C)C(=O)COc2ccc(C(=O)O)cc2)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.Cc1ccc(OCC(=O)C(C)(C)Oc2ccc(CCCN(C)CC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C36H37Cl2NO5.C36H39Cl2NO3/c1-36(2,34(40)24-43-31-20-12-28(13-21-31)35(41)42)44-32-18-6-25(7-19-32)5-4-22-39(3)23-33(26-8-14-29(37)15-9-26)27-10-16-30(38)17-11-27;1-26-7-19-32(20-8-26)41-25-35(40)36(2,3)42-33-21-9-27(10-22-33)6-5-23-39(4)24-34(28-11-15-30(37)16-12-28)29-13-17-31(38)18-14-29/h6-21,33H,4-5,22-24H2,1-3H3,(H,41,42);7-22,34H,5-6,23-25H2,1-4H3
InChIKeyIUBRWFDAZLWXIK-UHFFFAOYSA-N
MW1239.22 g/mol
LogP17.00
Rot. Bonds29

About 3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-1-(4-methylphenoxy)butan-2-one;4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-2-oxobutoxy]benzoic acid

3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-1-(4-methylphenoxy)butan-2-one;4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-2-oxobutoxy]benzoic acid (PubChem CID 91568815) has the molecular formula C72H76Cl4N2O8 and a molecular weight of 1239.22 g/mol. Its IUPAC name is 3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-1-(4-methylphenoxy)butan-2-one;4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-2-oxobutoxy]benzoic acid.

Molecular Properties

Compound Name3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-1-(4-methylphenoxy)butan-2-one;4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-2-oxobutoxy]benzoic acid
PubChem CID91568815
Molecular FormulaC72H76Cl4N2O8
Molecular Weight1239.22 g/mol
Exact Mass1236.44
IUPAC Name3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-1-(4-methylphenoxy)butan-2-one;4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-2-oxobutoxy]benzoic acid
SMILESCN(CCCc1ccc(OC(C)(C)C(=O)COc2ccc(C(=O)O)cc2)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.Cc1ccc(OCC(=O)C(C)(C)Oc2ccc(CCCN(C)CC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2)cc1
InChIInChI=1S/C36H37Cl2NO5.C36H39Cl2NO3/c1-36(2,34(40)24-43-31-20-12-28(13-21-31)35(41)42)44-32-18-6-25(7-19-32)5-4-22-39(3)23-33(26-8-14-29(37)15-9-26)27-10-16-30(38)17-11-27;1-26-7-19-32(20-8-26)41-25-35(40)36(2,3)42-33-21-9-27(10-22-33)6-5-23-39(4)24-34(28-11-15-30(37)16-12-28)29-13-17-31(38)18-14-29/h6-21,33H,4-5,22-24H2,1-3H3,(H,41,42);7-22,34H,5-6,23-25H2,1-4H3
InChIKeyIUBRWFDAZLWXIK-UHFFFAOYSA-N
XLogP17.00
TPSA114.84 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds29
Heavy Atoms86
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001239.22
LogP ≤ 517.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-1-(4-methylphenoxy)butan-2-one;4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-2-oxobutoxy]benzoic acid with MolForge

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Related Compounds

4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-oxopropoxy]benzoic acid
CID 10121593
3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one
CID 22949900
3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoic acid
CID 10210975
3-[4-[2-azido-3-(4-methylphenoxy)propoxy]phenyl]-N-[2,2-bis(4-chlorophenyl)ethyl]-N-methylpropan-1-amine;1-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-(4-methylphenoxy)propan-2-ol
CID 90909531
methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-methoxyacetate
CID 20820635
4-[4-[2-[2,2-bis(4-methylphenyl)ethyl-methylamino]ethoxy]phenyl]-1,1,1-trifluorobutan-2-one
CID 22949915
2-[4-[2-[butyl-(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoic acid
CID 10645655
1-(4-chlorophenyl)-2-(4-methylphenoxy)ethanone
CID 43413080
4-[3-[4-chloro-N-[(4-chlorophenyl)methyl]anilino]propoxy]benzoic acid
CID 14882883
4-[2-[4-(2-carboxypropan-2-yloxy)phenyl]ethoxy]benzoic acid
CID 141111736
4-[[[2-(4-chlorophenoxy)-2-methylpropanoyl]amino]methyl]benzoic acid
CID 28677125
4-[3-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-oxopropyl]benzoic acid
CID 119179858

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-1-(4-methylphenoxy)butan-2-one;4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-2-oxobutoxy]benzoic acid?
The IUPAC name of 3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-1-(4-methylphenoxy)butan-2-one;4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-2-oxobutoxy]benzoic acid (CID 91568815) is 3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-1-(4-methylphenoxy)butan-2-one;4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-2-oxobutoxy]benzoic acid.
What is the SMILES notation for 3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-1-(4-methylphenoxy)butan-2-one;4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-2-oxobutoxy]benzoic acid?
The canonical SMILES for 3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-1-(4-methylphenoxy)butan-2-one;4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-2-oxobutoxy]benzoic acid is CN(CCCc1ccc(OC(C)(C)C(=O)COc2ccc(C(=O)O)cc2)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.Cc1ccc(OCC(=O)C(C)(C)Oc2ccc(CCCN(C)CC(c3ccc(Cl)cc3)c3ccc(Cl)cc3)cc2)cc1.
What is the InChIKey of 3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-1-(4-methylphenoxy)butan-2-one;4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-2-oxobutoxy]benzoic acid?
The InChIKey is IUBRWFDAZLWXIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H37Cl2NO5.C36H39Cl2NO3/c1-36(2,34(40)24-43-31-20-12-28(13-21-31)35(41)42)44-32-18-6-25(7-19-32)5-4-22-39(3)23-33(26-8-14-29(37)15-9-26)27-10-16-30(38)17-11-27;1-26-7-19-32(20-8-26)41-25-35(40)36(2,3)42-33-21-9-27(10-22-33)6-5-23-39(4)24-34(28-11-15-30(37)16-12-28)29-13-17-31(38)18-14-29/h6-21,33H,4-5,22-24H2,1-3H3,(H,41,42);7-22,34H,5-6,23-25H2,1-4H3.
What are the key properties of 3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-1-(4-methylphenoxy)butan-2-one;4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-2-oxobutoxy]benzoic acid?
3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-1-(4-methylphenoxy)butan-2-one;4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-2-oxobutoxy]benzoic acid has a molecular weight of 1239.22 g/mol, XLogP of 17.00, 29 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-1-(4-methylphenoxy)butan-2-one;4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-3-methyl-2-oxobutoxy]benzoic acid is sourced from PubChem (CID 91568815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).