methyl 4-[[(3,5-difluorophenyl)methylamino]oxymethyl]-2-(2-methylphenyl)benzoate

C23H21F2NO3 — CID 20649180

IUPACmethyl 4-[[(3,5-difluorophenyl)methylamino]oxymethyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(CONCc2cc(F)cc(F)c2)cc1-c1ccccc1C
InChIInChI=1S/C23H21F2NO3/c1-15-5-3-4-6-20(15)22-11-16(7-8-21(22)23(27)28-2)14-29-26-13-17-9-18(24)12-19(25)10-17/h3-12,26H,13-14H2,1-2H3
InChIKeyHKFWIPLNXNJTMM-UHFFFAOYSA-N
MW397.42 g/mol
LogP4.95
Rot. Bonds7

About methyl 4-[[(3,5-difluorophenyl)methylamino]oxymethyl]-2-(2-methylphenyl)benzoate

methyl 4-[[(3,5-difluorophenyl)methylamino]oxymethyl]-2-(2-methylphenyl)benzoate (PubChem CID 20649180) has the molecular formula C23H21F2NO3 and a molecular weight of 397.42 g/mol. Its IUPAC name is methyl 4-[[(3,5-difluorophenyl)methylamino]oxymethyl]-2-(2-methylphenyl)benzoate.

Molecular Properties

Compound Namemethyl 4-[[(3,5-difluorophenyl)methylamino]oxymethyl]-2-(2-methylphenyl)benzoate
PubChem CID20649180
Molecular FormulaC23H21F2NO3
Molecular Weight397.42 g/mol
Exact Mass397.15
IUPAC Namemethyl 4-[[(3,5-difluorophenyl)methylamino]oxymethyl]-2-(2-methylphenyl)benzoate
SMILESCOC(=O)c1ccc(CONCc2cc(F)cc(F)c2)cc1-c1ccccc1C
InChIInChI=1S/C23H21F2NO3/c1-15-5-3-4-6-20(15)22-11-16(7-8-21(22)23(27)28-2)14-29-26-13-17-9-18(24)12-19(25)10-17/h3-12,26H,13-14H2,1-2H3
InChIKeyHKFWIPLNXNJTMM-UHFFFAOYSA-N
XLogP4.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.42
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 118418350
CID 118418350
CID 44592443
CID 44592443
CID 44592444
CID 44592444
CID 70653227
CID 70653227
CID 66868495
CID 66868495
CID 44365668
CID 44365668
CID 44365669
CID 44365669
CID 44592445
CID 44592445
CID 73356648
CID 73356648
CID 162653914
CID 162653914
CID 137966052
CID 137966052
CID 16724360
CID 16724360

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3,5-difluorophenyl)methylamino]oxymethyl]-2-(2-methylphenyl)benzoate?
The IUPAC name of methyl 4-[[(3,5-difluorophenyl)methylamino]oxymethyl]-2-(2-methylphenyl)benzoate (CID 20649180) is methyl 4-[[(3,5-difluorophenyl)methylamino]oxymethyl]-2-(2-methylphenyl)benzoate.
What is the SMILES notation for methyl 4-[[(3,5-difluorophenyl)methylamino]oxymethyl]-2-(2-methylphenyl)benzoate?
The canonical SMILES for methyl 4-[[(3,5-difluorophenyl)methylamino]oxymethyl]-2-(2-methylphenyl)benzoate is COC(=O)c1ccc(CONCc2cc(F)cc(F)c2)cc1-c1ccccc1C.
What is the InChIKey of methyl 4-[[(3,5-difluorophenyl)methylamino]oxymethyl]-2-(2-methylphenyl)benzoate?
The InChIKey is HKFWIPLNXNJTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2NO3/c1-15-5-3-4-6-20(15)22-11-16(7-8-21(22)23(27)28-2)14-29-26-13-17-9-18(24)12-19(25)10-17/h3-12,26H,13-14H2,1-2H3.
What are the key properties of methyl 4-[[(3,5-difluorophenyl)methylamino]oxymethyl]-2-(2-methylphenyl)benzoate?
methyl 4-[[(3,5-difluorophenyl)methylamino]oxymethyl]-2-(2-methylphenyl)benzoate has a molecular weight of 397.42 g/mol, XLogP of 4.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(3,5-difluorophenyl)methylamino]oxymethyl]-2-(2-methylphenyl)benzoate is sourced from PubChem (CID 20649180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).