methyl 4-[[2-[2-[[4-(3-chloro-4-fluorophenyl)phenyl]methoxy]phenyl]ethyl-[5-(methylaminomethoxy)-5-oxopentyl]amino]methyl]benzoate

C37H40ClFN2O5 — CID 142049599

IUPACmethyl 4-[[2-[2-[[4-(3-chloro-4-fluorophenyl)phenyl]methoxy]phenyl]ethyl-[5-(methylaminomethoxy)-5-oxopentyl]amino]methyl]benzoate
SMILESCNCOC(=O)CCCCN(CCc1ccccc1OCc1ccc(-c2ccc(F)c(Cl)c2)cc1)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C37H40ClFN2O5/c1-40-26-46-36(42)9-5-6-21-41(24-27-10-16-31(17-11-27)37(43)44-2)22-20-30-7-3-4-8-35(30)45-25-28-12-14-29(15-13-28)32-18-19-34(39)33(38)23-32/h3-4,7-8,10-19,23,40H,5-6,9,20-22,24-26H2,1-2H3
InChIKeyCMJKMDPFTIHWTH-UHFFFAOYSA-N
MW647.19 g/mol
LogP7.45
Rot. Bonds17

About methyl 4-[[2-[2-[[4-(3-chloro-4-fluorophenyl)phenyl]methoxy]phenyl]ethyl-[5-(methylaminomethoxy)-5-oxopentyl]amino]methyl]benzoate

methyl 4-[[2-[2-[[4-(3-chloro-4-fluorophenyl)phenyl]methoxy]phenyl]ethyl-[5-(methylaminomethoxy)-5-oxopentyl]amino]methyl]benzoate (PubChem CID 142049599) has the molecular formula C37H40ClFN2O5 and a molecular weight of 647.19 g/mol. Its IUPAC name is methyl 4-[[2-[2-[[4-(3-chloro-4-fluorophenyl)phenyl]methoxy]phenyl]ethyl-[5-(methylaminomethoxy)-5-oxopentyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-[[4-(3-chloro-4-fluorophenyl)phenyl]methoxy]phenyl]ethyl-[5-(methylaminomethoxy)-5-oxopentyl]amino]methyl]benzoate
PubChem CID142049599
Molecular FormulaC37H40ClFN2O5
Molecular Weight647.19 g/mol
Exact Mass646.26
IUPAC Namemethyl 4-[[2-[2-[[4-(3-chloro-4-fluorophenyl)phenyl]methoxy]phenyl]ethyl-[5-(methylaminomethoxy)-5-oxopentyl]amino]methyl]benzoate
SMILESCNCOC(=O)CCCCN(CCc1ccccc1OCc1ccc(-c2ccc(F)c(Cl)c2)cc1)Cc1ccc(C(=O)OC)cc1
InChIInChI=1S/C37H40ClFN2O5/c1-40-26-46-36(42)9-5-6-21-41(24-27-10-16-31(17-11-27)37(43)44-2)22-20-30-7-3-4-8-35(30)45-25-28-12-14-29(15-13-28)32-18-19-34(39)33(38)23-32/h3-4,7-8,10-19,23,40H,5-6,9,20-22,24-26H2,1-2H3
InChIKeyCMJKMDPFTIHWTH-UHFFFAOYSA-N
XLogP7.45
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.19
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze methyl 4-[[2-[2-[[4-(3-chloro-4-fluorophenyl)phenyl]methoxy]phenyl]ethyl-[5-(methylaminomethoxy)-5-oxopentyl]amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[2-[2-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
CID 142049590
4-[[4-carboxybutyl-[2-[2-[[2-chloro-4-(4-fluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 10188686
methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-hexoxyphenyl)ethyl]amino]methyl]benzoate
CID 142049583
methyl 4-[2-[2-[2-[(4-bromophenyl)methoxy]phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]ethyl]benzoate
CID 68782214
methyl 2-[4-[[5-oxohexyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]phenyl]acetate
CID 23546365
4-[[5-carboxypentyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546313
methyl 2-[[[5-[(2-methylpropan-2-yl)oxy]-5-oxopentyl]-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoate
CID 23546360
4-[[4-carboxybutyl-[2-[2-[[4-(4-propylphenyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546279
6-[(4-acetylphenyl)methyl-[2-[2-[[4-(2,3-difluorophenyl)phenyl]methoxy]phenyl]ethyl]amino]hexan-2-one
CID 59621417
methyl 4-[[2-[2-(2-cyclohexylethoxy)phenyl]ethyl-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate
CID 23546392
methyl 4-[[2-(2-hydroxyphenyl)ethyl-(5-oxohexyl)amino]methyl]benzoate
CID 20828025
4-[[4-carboxybutyl-[2-[2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546284

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-[[4-(3-chloro-4-fluorophenyl)phenyl]methoxy]phenyl]ethyl-[5-(methylaminomethoxy)-5-oxopentyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[2-[[4-(3-chloro-4-fluorophenyl)phenyl]methoxy]phenyl]ethyl-[5-(methylaminomethoxy)-5-oxopentyl]amino]methyl]benzoate (CID 142049599) is methyl 4-[[2-[2-[[4-(3-chloro-4-fluorophenyl)phenyl]methoxy]phenyl]ethyl-[5-(methylaminomethoxy)-5-oxopentyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-[[4-(3-chloro-4-fluorophenyl)phenyl]methoxy]phenyl]ethyl-[5-(methylaminomethoxy)-5-oxopentyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[2-[[4-(3-chloro-4-fluorophenyl)phenyl]methoxy]phenyl]ethyl-[5-(methylaminomethoxy)-5-oxopentyl]amino]methyl]benzoate is CNCOC(=O)CCCCN(CCc1ccccc1OCc1ccc(-c2ccc(F)c(Cl)c2)cc1)Cc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-[2-[[4-(3-chloro-4-fluorophenyl)phenyl]methoxy]phenyl]ethyl-[5-(methylaminomethoxy)-5-oxopentyl]amino]methyl]benzoate?
The InChIKey is CMJKMDPFTIHWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H40ClFN2O5/c1-40-26-46-36(42)9-5-6-21-41(24-27-10-16-31(17-11-27)37(43)44-2)22-20-30-7-3-4-8-35(30)45-25-28-12-14-29(15-13-28)32-18-19-34(39)33(38)23-32/h3-4,7-8,10-19,23,40H,5-6,9,20-22,24-26H2,1-2H3.
What are the key properties of methyl 4-[[2-[2-[[4-(3-chloro-4-fluorophenyl)phenyl]methoxy]phenyl]ethyl-[5-(methylaminomethoxy)-5-oxopentyl]amino]methyl]benzoate?
methyl 4-[[2-[2-[[4-(3-chloro-4-fluorophenyl)phenyl]methoxy]phenyl]ethyl-[5-(methylaminomethoxy)-5-oxopentyl]amino]methyl]benzoate has a molecular weight of 647.19 g/mol, XLogP of 7.45, 17 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-[[4-(3-chloro-4-fluorophenyl)phenyl]methoxy]phenyl]ethyl-[5-(methylaminomethoxy)-5-oxopentyl]amino]methyl]benzoate is sourced from PubChem (CID 142049599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).