tert-butyl 4-[3-[4-[3-[1,1-bis(2-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoate

C38H43Cl2NO5 — CID 22345516

IUPACtert-butyl 4-[3-[4-[3-[1,1-bis(2-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoate
SMILESCN(CCCc1ccc(OCC(O)COc2ccc(C(=O)OC(C)(C)C)cc2)cc1)C(C)(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C38H43Cl2NO5/c1-37(2,3)46-36(43)28-18-22-31(23-19-28)45-26-29(42)25-44-30-20-16-27(17-21-30)11-10-24-41(5)38(4,32-12-6-8-14-34(32)39)33-13-7-9-15-35(33)40/h6-9,12-23,29,42H,10-11,24-26H2,1-5H3
InChIKeyXKPHARNPHKSRPV-UHFFFAOYSA-N
MW664.67 g/mol
LogP8.60
Rot. Bonds14

About tert-butyl 4-[3-[4-[3-[1,1-bis(2-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoate

tert-butyl 4-[3-[4-[3-[1,1-bis(2-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoate (PubChem CID 22345516) has the molecular formula C38H43Cl2NO5 and a molecular weight of 664.67 g/mol. Its IUPAC name is tert-butyl 4-[3-[4-[3-[1,1-bis(2-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoate.

Molecular Properties

Compound Nametert-butyl 4-[3-[4-[3-[1,1-bis(2-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoate
PubChem CID22345516
Molecular FormulaC38H43Cl2NO5
Molecular Weight664.67 g/mol
Exact Mass663.25
IUPAC Nametert-butyl 4-[3-[4-[3-[1,1-bis(2-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoate
SMILESCN(CCCc1ccc(OCC(O)COc2ccc(C(=O)OC(C)(C)C)cc2)cc1)C(C)(c1ccccc1Cl)c1ccccc1Cl
InChIInChI=1S/C38H43Cl2NO5/c1-37(2,3)46-36(43)28-18-22-31(23-19-28)45-26-29(42)25-44-30-20-16-27(17-21-30)11-10-24-41(5)38(4,32-12-6-8-14-34(32)39)33-13-7-9-15-35(33)40/h6-9,12-23,29,42H,10-11,24-26H2,1-5H3
InChIKeyXKPHARNPHKSRPV-UHFFFAOYSA-N
XLogP8.60
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.67
LogP ≤ 58.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[4-[2-[1,1-bis(2-chlorophenyl)ethyl-methylamino]ethoxy]phenyl]-2,2-difluoropropanoic acid
CID 22345536
3-[3-[4-[3-[2,2-bis(4-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoic acid
CID 10210975
tert-butyl 4-(5-oxopentyl)benzoate
CID 10400485
tert-butyl N-[2-(4-aminophenyl)ethyl]-N-[(2S)-2-hydroxy-3-phenoxypropyl]carbamate
CID 54547220
tert-butyl 1-[2-hydroxy-3-(4-octylphenoxy)propyl]pyrrole-2-carboxylate
CID 12992896
1,3-bis(4-butylphenoxy)propan-2-ol
CID 142296403
4-[2-(2-chlorophenyl)-2-hydroxyethoxy]-N,N-dimethylbenzamide
CID 109416264
tert-butyl 4-[4-(2-aminoethyl)phenoxy]benzoate
CID 69091237
tert-butyl 4-(5-ethoxy-5-oxopentyl)benzoate
CID 14774610
(2-hydroxy-3-phenoxypropyl) 4-tert-butylbenzoate
CID 122466220
tert-butyl 4-[4-[4-(3-methylsulfonyloxypropyl)phenoxy]-3-oxobutan-2-yl]oxybenzoate
CID 131725059
prop-2-enyl 4-[2-hydroxy-3-[4-(5-phenylpentoxy)phenoxy]propoxy]benzoate
CID 10917976

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[4-[3-[1,1-bis(2-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoate?
The IUPAC name of tert-butyl 4-[3-[4-[3-[1,1-bis(2-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoate (CID 22345516) is tert-butyl 4-[3-[4-[3-[1,1-bis(2-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoate.
What is the SMILES notation for tert-butyl 4-[3-[4-[3-[1,1-bis(2-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoate?
The canonical SMILES for tert-butyl 4-[3-[4-[3-[1,1-bis(2-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoate is CN(CCCc1ccc(OCC(O)COc2ccc(C(=O)OC(C)(C)C)cc2)cc1)C(C)(c1ccccc1Cl)c1ccccc1Cl.
What is the InChIKey of tert-butyl 4-[3-[4-[3-[1,1-bis(2-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoate?
The InChIKey is XKPHARNPHKSRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H43Cl2NO5/c1-37(2,3)46-36(43)28-18-22-31(23-19-28)45-26-29(42)25-44-30-20-16-27(17-21-30)11-10-24-41(5)38(4,32-12-6-8-14-34(32)39)33-13-7-9-15-35(33)40/h6-9,12-23,29,42H,10-11,24-26H2,1-5H3.
What are the key properties of tert-butyl 4-[3-[4-[3-[1,1-bis(2-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoate?
tert-butyl 4-[3-[4-[3-[1,1-bis(2-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoate has a molecular weight of 664.67 g/mol, XLogP of 8.60, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[4-[3-[1,1-bis(2-chlorophenyl)ethyl-methylamino]propyl]phenoxy]-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 22345516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).