methyl 4-[[[(2R)-2-(3-cyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate

C38H40N2O6 — CID 122535095

IUPACmethyl 4-[[[(2R)-2-(3-cyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate
SMILESCCOC(=O)CCCCN(Cc1ccc(C(=O)OC)cc1)C[C@H](OCc1ccc(Oc2ccccc2)cc1)c1cccc(C#N)c1
InChIInChI=1S/C38H40N2O6/c1-3-44-37(41)14-7-8-23-40(26-29-15-19-32(20-16-29)38(42)43-2)27-36(33-11-9-10-31(24-33)25-39)45-28-30-17-21-35(22-18-30)46-34-12-5-4-6-13-34/h4-6,9-13,15-22,24,36H,3,7-8,14,23,26-28H2,1-2H3/t36-/m0/s1
InChIKeyMSOHODUYGYRWPD-BHVANESWSA-N
MW620.75 g/mol
LogP7.63
Rot. Bonds17

About methyl 4-[[[(2R)-2-(3-cyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate

methyl 4-[[[(2R)-2-(3-cyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate (PubChem CID 122535095) has the molecular formula C38H40N2O6 and a molecular weight of 620.75 g/mol. Its IUPAC name is methyl 4-[[[(2R)-2-(3-cyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2R)-2-(3-cyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate
PubChem CID122535095
Molecular FormulaC38H40N2O6
Molecular Weight620.75 g/mol
Exact Mass620.29
IUPAC Namemethyl 4-[[[(2R)-2-(3-cyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate
SMILESCCOC(=O)CCCCN(Cc1ccc(C(=O)OC)cc1)C[C@H](OCc1ccc(Oc2ccccc2)cc1)c1cccc(C#N)c1
InChIInChI=1S/C38H40N2O6/c1-3-44-37(41)14-7-8-23-40(26-29-15-19-32(20-16-29)38(42)43-2)27-36(33-11-9-10-31(24-33)25-39)45-28-30-17-21-35(22-18-30)46-34-12-5-4-6-13-34/h4-6,9-13,15-22,24,36H,3,7-8,14,23,26-28H2,1-2H3/t36-/m0/s1
InChIKeyMSOHODUYGYRWPD-BHVANESWSA-N
XLogP7.63
TPSA98.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.75
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 4-[[[(2R)-2-(3-cyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate with MolForge

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Related Compounds

methyl 4-[[(5-ethoxy-5-oxopentyl)-[(2R)-2-(3-isocyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]amino]methyl]benzoate
CID 140738394
methyl 4-[[(5-ethoxy-5-oxopentyl)-(2-methoxy-2-phenylethyl)amino]methyl]benzoate
CID 91547880
methyl 4-[[[2-[(3-tert-butylphenyl)methoxy]-2-phenylethyl]-(5-methoxy-5-oxopentyl)amino]methyl]benzoate
CID 122500995
4-[[4-carboxybutyl-[(2R)-2-phenyl-2-[[3-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid
CID 122533513
4-[[(2-ethoxy-2-phenylethyl)-(5-oxohexyl)amino]methyl]benzoic acid
CID 144830109
4-[[4-carboxybutyl-[(2R)-2-(3-isocyanophenyl)-2-[[4-(2-phenylethyl)phenyl]methoxy]ethyl]amino]methyl]benzoic acid
CID 140738392
methyl 4-[[(5-ethoxy-5-oxopentyl)-[2-(2-hexoxyphenyl)ethyl]amino]methyl]benzoate
CID 142049583
ethyl 5-(4-phenoxyphenyl)pentanoate
CID 10494313
methyl 4-[[(3-ethoxy-3-oxopropyl)-methylamino]methyl]benzoate
CID 62013375
ethyl 3-[[4-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate
CID 66912851
ethyl 3-[[3-[(3-phenylmethoxyphenyl)methoxy]benzoyl]-[(4-phenylmethoxyphenyl)methyl]amino]propanoate
CID 66912964
ethyl 2-(3-cyanophenoxy)-2-phenylacetate
CID 103601165

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2R)-2-(3-cyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(2R)-2-(3-cyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate (CID 122535095) is methyl 4-[[[(2R)-2-(3-cyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(2R)-2-(3-cyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(2R)-2-(3-cyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate is CCOC(=O)CCCCN(Cc1ccc(C(=O)OC)cc1)C[C@H](OCc1ccc(Oc2ccccc2)cc1)c1cccc(C#N)c1.
What is the InChIKey of methyl 4-[[[(2R)-2-(3-cyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate?
The InChIKey is MSOHODUYGYRWPD-BHVANESWSA-N. The full InChI is InChI=1S/C38H40N2O6/c1-3-44-37(41)14-7-8-23-40(26-29-15-19-32(20-16-29)38(42)43-2)27-36(33-11-9-10-31(24-33)25-39)45-28-30-17-21-35(22-18-30)46-34-12-5-4-6-13-34/h4-6,9-13,15-22,24,36H,3,7-8,14,23,26-28H2,1-2H3/t36-/m0/s1.
What are the key properties of methyl 4-[[[(2R)-2-(3-cyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate?
methyl 4-[[[(2R)-2-(3-cyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate has a molecular weight of 620.75 g/mol, XLogP of 7.63, 17 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2R)-2-(3-cyanophenyl)-2-[(4-phenoxyphenyl)methoxy]ethyl]-(5-ethoxy-5-oxopentyl)amino]methyl]benzoate is sourced from PubChem (CID 122535095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).