methyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate

C32H38BrNO5 — CID 68782214

IUPACmethyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate
SMILESCCOC(=O)CCCCN(CCc1ccc(C(=O)OC)cc1)CCc1ccccc1OCc1ccc(Br)cc1
InChIInChI=1S/C32H38BrNO5/c1-3-38-31(35)10-6-7-21-34(22-19-25-11-15-28(16-12-25)32(36)37-2)23-20-27-8-4-5-9-30(27)39-24-26-13-17-29(33)18-14-26/h4-5,8-9,11-18H,3,6-7,10,19-24H2,1-2H3
InChIKeyRHASXGNNUWCZCB-UHFFFAOYSA-N
MW596.56 g/mol
LogP6.64
Rot. Bonds16

About methyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate

methyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate (PubChem CID 68782214) has the molecular formula C32H38BrNO5 and a molecular weight of 596.56 g/mol. Its IUPAC name is methyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate
PubChem CID68782214
Molecular FormulaC32H38BrNO5
Molecular Weight596.56 g/mol
Exact Mass595.19
IUPAC Namemethyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate
SMILESCCOC(=O)CCCCN(CCc1ccc(C(=O)OC)cc1)CCc1ccccc1OCc1ccc(Br)cc1
InChIInChI=1S/C32H38BrNO5/c1-3-38-31(35)10-6-7-21-34(22-19-25-11-15-28(16-12-25)32(36)37-2)23-20-27-8-4-5-9-30(27)39-24-26-13-17-29(33)18-14-26/h4-5,8-9,11-18H,3,6-7,10,19-24H2,1-2H3
InChIKeyRHASXGNNUWCZCB-UHFFFAOYSA-N
XLogP6.64
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.56
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-hexoxyphenyl)ethyl]amino]methyl]benzoate
CID 142049583
methyl 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
CID 142049590
methyl 4-[[2-[2-(2-cyclohexylethoxy)phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate
CID 23546392
methyl 4-[[2-[2-[[4-(3-chloro-4-fluorophenyl)phenyl]methoxy]phenyl]ethyl-[5-(methylaminomethoxy)-5-oxopentyl]amino]methyl]benzoate
CID 142049599
methyl 4-[[[2-[(2-ethoxy-2-oxoethyl)amino]-2-oxoethyl]-[2-[2-(5-phenylpentoxy)phenyl]ethyl]amino]methyl]benzoate
CID 23546401
methyl 2-[[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoate
CID 23546360
methyl 4-[2-[2-[4-(dimethylamino)butoxy]phenyl]ethyl]benzoate
CID 20544947
methyl 4-[[(5-ethoxy-5-oxopentyl)-(2-methoxy-2-phenylethyl)amino]methyl]benzoate
CID 91547880
4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546279
ethyl 5-(2-ethoxyphenyl)pentanoate
CID 118039876
ethyl 13-(4-bromophenyl)tridecanoate
CID 134946562
methyl 2-[4-[[5-oxohexyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]phenyl]acetate
CID 23546365

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate?
The IUPAC name of methyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate (CID 68782214) is methyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate.
What is the SMILES notation for methyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate?
The canonical SMILES for methyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate is CCOC(=O)CCCCN(CCc1ccc(C(=O)OC)cc1)CCc1ccccc1OCc1ccc(Br)cc1.
What is the InChIKey of methyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate?
The InChIKey is RHASXGNNUWCZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38BrNO5/c1-3-38-31(35)10-6-7-21-34(22-19-25-11-15-28(16-12-25)32(36)37-2)23-20-27-8-4-5-9-30(27)39-24-26-13-17-29(33)18-14-26/h4-5,8-9,11-18H,3,6-7,10,19-24H2,1-2H3.
What are the key properties of methyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate?
methyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate has a molecular weight of 596.56 g/mol, XLogP of 6.64, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate is sourced from PubChem (CID 68782214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).