4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-oxopropoxy]benzoic acid

C34H33Cl2NO5 — CID 10121593

IUPAC4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-oxopropoxy]benzoic acid
SMILESCN(CCCc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C34H33Cl2NO5/c1-37(21-33(25-6-12-28(35)13-7-25)26-8-14-29(36)15-9-26)20-2-3-24-4-16-31(17-5-24)41-22-30(38)23-42-32-18-10-27(11-19-32)34(39)40/h4-19,33H,2-3,20-23H2,1H3,(H,39,40)
InChIKeyQWKPSQCIGQQVJZ-UHFFFAOYSA-N
MW606.55 g/mol
LogP7.41
Rot. Bonds15

About 4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-oxopropoxy]benzoic acid

4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-oxopropoxy]benzoic acid (PubChem CID 10121593) has the molecular formula C34H33Cl2NO5 and a molecular weight of 606.55 g/mol. Its IUPAC name is 4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-oxopropoxy]benzoic acid.

Molecular Properties

Compound Name4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-oxopropoxy]benzoic acid
PubChem CID10121593
Molecular FormulaC34H33Cl2NO5
Molecular Weight606.55 g/mol
Exact Mass605.17
IUPAC Name4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-oxopropoxy]benzoic acid
SMILESCN(CCCc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C34H33Cl2NO5/c1-37(21-33(25-6-12-28(35)13-7-25)26-8-14-29(36)15-9-26)20-2-3-24-4-16-31(17-5-24)41-22-30(38)23-42-32-18-10-27(11-19-32)34(39)40/h4-19,33H,2-3,20-23H2,1H3,(H,39,40)
InChIKeyQWKPSQCIGQQVJZ-UHFFFAOYSA-N
XLogP7.41
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.55
LogP ≤ 57.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-1,1,1-trifluoropropan-2-one
CID 22949900
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
3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoic acid
CID 10210975
methyl 2-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-methoxyacetate
CID 20820635
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
4-[3-[methyl(propan-2-yl)amino]propyl]benzoic acid
CID 20738362
3-[3-(4-chlorophenyl)propyl-methylamino]propanoic acid
CID 19776431
4-[[[2-(4-chlorophenoxy)acetyl]amino]methyl]benzoic acid
CID 17171925
4-[3-[4-chloro-N-[(4-chlorophenyl)methyl]anilino]propoxy]benzoic acid
CID 14882883
4-[4-(4-octylphenoxy)-3-oxobutanoyl]benzoic acid
CID 91806985
1-(4-chlorophenoxy)-5-methylhexan-2-one
CID 115693509
3-[[3-(4-chlorophenoxy)propyl-methylamino]methyl]benzoic acid
CID 122028769

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-oxopropoxy]benzoic acid?
The IUPAC name of 4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-oxopropoxy]benzoic acid (CID 10121593) is 4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-oxopropoxy]benzoic acid.
What is the SMILES notation for 4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-oxopropoxy]benzoic acid?
The canonical SMILES for 4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-oxopropoxy]benzoic acid is CN(CCCc1ccc(OCC(=O)COc2ccc(C(=O)O)cc2)cc1)CC(c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-oxopropoxy]benzoic acid?
The InChIKey is QWKPSQCIGQQVJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H33Cl2NO5/c1-37(21-33(25-6-12-28(35)13-7-25)26-8-14-29(36)15-9-26)20-2-3-24-4-16-31(17-5-24)41-22-30(38)23-42-32-18-10-27(11-19-32)34(39)40/h4-19,33H,2-3,20-23H2,1H3,(H,39,40).
What are the key properties of 4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-oxopropoxy]benzoic acid?
4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-oxopropoxy]benzoic acid has a molecular weight of 606.55 g/mol, XLogP of 7.41, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-oxopropoxy]benzoic acid is sourced from PubChem (CID 10121593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).