methyl 4-[[[(2R)-2-[[4-(4-tert-butylphenyl)-2-fluorophenyl]methoxy]-2-phenylethyl]amino]methyl]benzoate

C34H36FNO3 — CID 122500986

IUPACmethyl 4-[[[(2R)-2-[[4-(4-tert-butylphenyl)-2-fluorophenyl]methoxy]-2-phenylethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC[C@H](OCc2ccc(-c3ccc(C(C)(C)C)cc3)cc2F)c2ccccc2)cc1
InChIInChI=1S/C34H36FNO3/c1-34(2,3)30-18-16-25(17-19-30)28-14-15-29(31(35)20-28)23-39-32(26-8-6-5-7-9-26)22-36-21-24-10-12-27(13-11-24)33(37)38-4/h5-20,32,36H,21-23H2,1-4H3/t32-/m0/s1
InChIKeyLDXLJTNAQCWOHJ-YTTGMZPUSA-N
MW525.66 g/mol
LogP7.62
Rot. Bonds10

About methyl 4-[[[(2R)-2-[[4-(4-tert-butylphenyl)-2-fluorophenyl]methoxy]-2-phenylethyl]amino]methyl]benzoate

methyl 4-[[[(2R)-2-[[4-(4-tert-butylphenyl)-2-fluorophenyl]methoxy]-2-phenylethyl]amino]methyl]benzoate (PubChem CID 122500986) has the molecular formula C34H36FNO3 and a molecular weight of 525.66 g/mol. Its IUPAC name is methyl 4-[[[(2R)-2-[[4-(4-tert-butylphenyl)-2-fluorophenyl]methoxy]-2-phenylethyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[(2R)-2-[[4-(4-tert-butylphenyl)-2-fluorophenyl]methoxy]-2-phenylethyl]amino]methyl]benzoate
PubChem CID122500986
Molecular FormulaC34H36FNO3
Molecular Weight525.66 g/mol
Exact Mass525.27
IUPAC Namemethyl 4-[[[(2R)-2-[[4-(4-tert-butylphenyl)-2-fluorophenyl]methoxy]-2-phenylethyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC[C@H](OCc2ccc(-c3ccc(C(C)(C)C)cc3)cc2F)c2ccccc2)cc1
InChIInChI=1S/C34H36FNO3/c1-34(2,3)30-18-16-25(17-19-30)28-14-15-29(31(35)20-28)23-39-32(26-8-6-5-7-9-26)22-36-21-24-10-12-27(13-11-24)33(37)38-4/h5-20,32,36H,21-23H2,1-4H3/t32-/m0/s1
InChIKeyLDXLJTNAQCWOHJ-YTTGMZPUSA-N
XLogP7.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.66
LogP ≤ 57.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 4-[[[(2R)-2-[[4-(4-tert-butylphenyl)-2-fluorophenyl]methoxy]-2-phenylethyl]amino]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[(2R)-2-[[4-(4-tert-butylphenyl)-2-fluorophenyl]methoxy]-2-phenylethyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[(2R)-2-[[4-(4-tert-butylphenyl)-2-fluorophenyl]methoxy]-2-phenylethyl]amino]methyl]benzoate (CID 122500986) is methyl 4-[[[(2R)-2-[[4-(4-tert-butylphenyl)-2-fluorophenyl]methoxy]-2-phenylethyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[(2R)-2-[[4-(4-tert-butylphenyl)-2-fluorophenyl]methoxy]-2-phenylethyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[(2R)-2-[[4-(4-tert-butylphenyl)-2-fluorophenyl]methoxy]-2-phenylethyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC[C@H](OCc2ccc(-c3ccc(C(C)(C)C)cc3)cc2F)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[[[(2R)-2-[[4-(4-tert-butylphenyl)-2-fluorophenyl]methoxy]-2-phenylethyl]amino]methyl]benzoate?
The InChIKey is LDXLJTNAQCWOHJ-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H36FNO3/c1-34(2,3)30-18-16-25(17-19-30)28-14-15-29(31(35)20-28)23-39-32(26-8-6-5-7-9-26)22-36-21-24-10-12-27(13-11-24)33(37)38-4/h5-20,32,36H,21-23H2,1-4H3/t32-/m0/s1.
What are the key properties of methyl 4-[[[(2R)-2-[[4-(4-tert-butylphenyl)-2-fluorophenyl]methoxy]-2-phenylethyl]amino]methyl]benzoate?
methyl 4-[[[(2R)-2-[[4-(4-tert-butylphenyl)-2-fluorophenyl]methoxy]-2-phenylethyl]amino]methyl]benzoate has a molecular weight of 525.66 g/mol, XLogP of 7.62, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[(2R)-2-[[4-(4-tert-butylphenyl)-2-fluorophenyl]methoxy]-2-phenylethyl]amino]methyl]benzoate is sourced from PubChem (CID 122500986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).