methyl 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoate

C34H35FN2O5 — CID 118435133

IUPACmethyl 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(COc2cc(OCc3cccc(-c4ccccc4)c3C)ccc2CNCCNC(C)=O)c1
InChIInChI=1S/C34H35FN2O5/c1-23-28(10-7-11-31(23)25-8-5-4-6-9-25)21-41-30-14-12-27(20-36-16-17-37-24(2)38)33(19-30)42-22-29-18-26(34(39)40-3)13-15-32(29)35/h4-15,18-19,36H,16-17,20-22H2,1-3H3,(H,37,38)
InChIKeyAFMJWNSKRLXUDC-UHFFFAOYSA-N
MW570.66 g/mol
LogP5.97
Rot. Bonds13

About methyl 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoate

methyl 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoate (PubChem CID 118435133) has the molecular formula C34H35FN2O5 and a molecular weight of 570.66 g/mol. Its IUPAC name is methyl 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoate
PubChem CID118435133
Molecular FormulaC34H35FN2O5
Molecular Weight570.66 g/mol
Exact Mass570.25
IUPAC Namemethyl 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)c(COc2cc(OCc3cccc(-c4ccccc4)c3C)ccc2CNCCNC(C)=O)c1
InChIInChI=1S/C34H35FN2O5/c1-23-28(10-7-11-31(23)25-8-5-4-6-9-25)21-41-30-14-12-27(20-36-16-17-37-24(2)38)33(19-30)42-22-29-18-26(34(39)40-3)13-15-32(29)35/h4-15,18-19,36H,16-17,20-22H2,1-3H3,(H,37,38)
InChIKeyAFMJWNSKRLXUDC-UHFFFAOYSA-N
XLogP5.97
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.66
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoate?
The IUPAC name of methyl 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoate (CID 118435133) is methyl 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoate.
What is the SMILES notation for methyl 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoate?
The canonical SMILES for methyl 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoate is COC(=O)c1ccc(F)c(COc2cc(OCc3cccc(-c4ccccc4)c3C)ccc2CNCCNC(C)=O)c1.
What is the InChIKey of methyl 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoate?
The InChIKey is AFMJWNSKRLXUDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35FN2O5/c1-23-28(10-7-11-31(23)25-8-5-4-6-9-25)21-41-30-14-12-27(20-36-16-17-37-24(2)38)33(19-30)42-22-29-18-26(34(39)40-3)13-15-32(29)35/h4-15,18-19,36H,16-17,20-22H2,1-3H3,(H,37,38).
What are the key properties of methyl 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoate?
methyl 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoate has a molecular weight of 570.66 g/mol, XLogP of 5.97, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-[(2-acetamidoethylamino)methyl]-5-[(2-methyl-3-phenylphenyl)methoxy]phenoxy]methyl]-4-fluorobenzoate is sourced from PubChem (CID 118435133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).