methyl 2-[4-[[5-oxohexyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]phenyl]acetate

C37H41NO4 — CID 23546365

IUPACmethyl 2-[4-[[5-oxohexyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CN(CCCCC(C)=O)CCc2ccccc2OCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C37H41NO4/c1-29(39)10-8-9-24-38(27-31-17-15-30(16-18-31)26-37(40)41-2)25-23-35-13-6-7-14-36(35)42-28-32-19-21-34(22-20-32)33-11-4-3-5-12-33/h3-7,11-22H,8-10,23-28H2,1-2H3
InChIKeyIXNITQUWXDNANN-UHFFFAOYSA-N
MW563.74 g/mol
LogP7.45
Rot. Bonds16

About methyl 2-[4-[[5-oxohexyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]phenyl]acetate

methyl 2-[4-[[5-oxohexyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]phenyl]acetate (PubChem CID 23546365) has the molecular formula C37H41NO4 and a molecular weight of 563.74 g/mol. Its IUPAC name is methyl 2-[4-[[5-oxohexyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-[[5-oxohexyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]phenyl]acetate
PubChem CID23546365
Molecular FormulaC37H41NO4
Molecular Weight563.74 g/mol
Exact Mass563.30
IUPAC Namemethyl 2-[4-[[5-oxohexyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]phenyl]acetate
SMILESCOC(=O)Cc1ccc(CN(CCCCC(C)=O)CCc2ccccc2OCc2ccc(-c3ccccc3)cc2)cc1
InChIInChI=1S/C37H41NO4/c1-29(39)10-8-9-24-38(27-31-17-15-30(16-18-31)26-37(40)41-2)25-23-35-13-6-7-14-36(35)42-28-32-19-21-34(22-20-32)33-11-4-3-5-12-33/h3-7,11-22H,8-10,23-28H2,1-2H3
InChIKeyIXNITQUWXDNANN-UHFFFAOYSA-N
XLogP7.45
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.74
LogP ≤ 57.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-[4-[[5-oxohexyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]phenyl]acetate with MolForge

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Related Compounds

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-[[4-(2-hydroxypropan-2-yl)phenyl]methoxy]phenyl]ethyl-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
CID 142049590
4-[[4-carboxybutyl-[2-[2-[[4-(5-methyl-2-pyridinyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546284
methyl 4-[[2-(2-hydroxyphenyl)ethyl-(5-oxohexyl)amino]methyl]benzoate
CID 20828025
4-[[4-carboxybutyl-[2-[2-[(4-phenylsulfanylphenyl)methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546295
methyl 4-[[2-[2-[[4-(3-chloro-4-fluorophenyl)phenyl]methoxy]phenyl]ethyl-[5-(methylaminomethoxy)-5-oxopentyl]amino]methyl]benzoate
CID 142049599
4-[[4-carboxybutyl-[2-[2-[[4-(trifluoromethylsulfanyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 23546299
4-[[3-carboxypropyl-[2-[2-[[4-(2-phenylethyl)phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic acid
CID 72714827
4-(2-phenylmethoxyphenyl)butan-2-one
CID 82184665

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[5-oxohexyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]phenyl]acetate?
The IUPAC name of methyl 2-[4-[[5-oxohexyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]phenyl]acetate (CID 23546365) is methyl 2-[4-[[5-oxohexyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]phenyl]acetate.
What is the SMILES notation for methyl 2-[4-[[5-oxohexyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]phenyl]acetate?
The canonical SMILES for methyl 2-[4-[[5-oxohexyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]phenyl]acetate is COC(=O)Cc1ccc(CN(CCCCC(C)=O)CCc2ccccc2OCc2ccc(-c3ccccc3)cc2)cc1.
What is the InChIKey of methyl 2-[4-[[5-oxohexyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]phenyl]acetate?
The InChIKey is IXNITQUWXDNANN-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H41NO4/c1-29(39)10-8-9-24-38(27-31-17-15-30(16-18-31)26-37(40)41-2)25-23-35-13-6-7-14-36(35)42-28-32-19-21-34(22-20-32)33-11-4-3-5-12-33/h3-7,11-22H,8-10,23-28H2,1-2H3.
What are the key properties of methyl 2-[4-[[5-oxohexyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]phenyl]acetate?
methyl 2-[4-[[5-oxohexyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]phenyl]acetate has a molecular weight of 563.74 g/mol, XLogP of 7.45, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[5-oxohexyl-[2-[2-[(4-phenylphenyl)methoxy]phenyl]ethyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 23546365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).