methane;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methylamino]ethoxy]benzoate;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]benzoate

C42H54F4N2O8 — CID 157131924

IUPACmethane;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methylamino]ethoxy]benzoate;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]benzoate
SMILESC.C.C.COC(=O)c1ccc(OCCN(Cc2ccccc2F)C(=O)OC(C)(C)C)c(F)c1.COC(=O)c1ccc(OCCNCc2ccccc2F)c(F)c1
InChIInChI=1S/C22H25F2NO5.C17H17F2NO3.3CH4/c1-22(2,3)30-21(27)25(14-16-7-5-6-8-17(16)23)11-12-29-19-10-9-15(13-18(19)24)20(26)28-4;1-22-17(21)12-6-7-16(15(19)10-12)23-9-8-20-11-13-4-2-3-5-14(13)18;;;/h5-10,13H,11-12,14H2,1-4H3;2-7,10,20H,8-9,11H2,1H3;3*1H4
InChIKeyAJEDRRJFPBFKGB-UHFFFAOYSA-N
MW790.89 g/mol
LogP9.40
Rot. Bonds14

About methane;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methylamino]ethoxy]benzoate;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]benzoate

methane;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methylamino]ethoxy]benzoate;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]benzoate (PubChem CID 157131924) has the molecular formula C42H54F4N2O8 and a molecular weight of 790.89 g/mol. Its IUPAC name is methane;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methylamino]ethoxy]benzoate;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]benzoate.

Molecular Properties

Compound Namemethane;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methylamino]ethoxy]benzoate;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]benzoate
PubChem CID157131924
Molecular FormulaC42H54F4N2O8
Molecular Weight790.89 g/mol
Exact Mass790.38
IUPAC Namemethane;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methylamino]ethoxy]benzoate;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]benzoate
SMILESC.C.C.COC(=O)c1ccc(OCCN(Cc2ccccc2F)C(=O)OC(C)(C)C)c(F)c1.COC(=O)c1ccc(OCCNCc2ccccc2F)c(F)c1
InChIInChI=1S/C22H25F2NO5.C17H17F2NO3.3CH4/c1-22(2,3)30-21(27)25(14-16-7-5-6-8-17(16)23)11-12-29-19-10-9-15(13-18(19)24)20(26)28-4;1-22-17(21)12-6-7-16(15(19)10-12)23-9-8-20-11-13-4-2-3-5-14(13)18;;;/h5-10,13H,11-12,14H2,1-4H3;2-7,10,20H,8-9,11H2,1H3;3*1H4
InChIKeyAJEDRRJFPBFKGB-UHFFFAOYSA-N
XLogP9.40
TPSA112.63 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.89
LogP ≤ 59.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 3-fluoro-4-[2-[(8-fluoro-1-methyl-4H-chromeno[3,4-d]pyrazole-3-carbonyl)-[(2-fluorophenyl)methyl]amino]ethoxy]benzoate
CID 118063580
N-[2-[(2-fluorophenyl)methylamino]ethyl]-3,4-dimethoxybenzamide
CID 4612534
methyl 3-fluoro-4-[(2-fluorophenoxy)methyl]benzoate
CID 71089392
tert-butyl N-[2-(2-fluorophenoxy)ethyl]carbamate
CID 54333211
methyl 3-ethoxy-4-[[N-[(2-methylpropan-2-yl)oxycarbonyl]-2-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]anilino]methyl]benzoate
CID 67640429
methyl 3-bromo-4-[2-[(2-fluorophenyl)methylamino]-2-oxoethoxy]benzoate
CID 24651307
3-fluoro-N-[(2-fluorophenyl)methyl]-4-methoxybenzamide
CID 27514924
tert-butyl N-benzyl-N-[2-(benzylamino)ethyl]carbamate
CID 70021346
methyl 3-amino-4-[[(2-methoxy-2-oxoethyl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]benzoate
CID 11221897
N-[(2-fluorophenyl)methyl]-2-methoxyethanamine;hydrochloride
CID 17294446
tert-butyl N-[2-[benzoyl-[[4-[(2-fluorophenyl)methoxy]-3-methoxyphenyl]methyl]amino]ethyl]carbamate
CID 59799969
methyl 3-fluoro-4-(pyridin-2-ylmethoxy)benzoate
CID 69001811

Frequently Asked Questions

What is the IUPAC name of methane;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methylamino]ethoxy]benzoate;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]benzoate?
The IUPAC name of methane;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methylamino]ethoxy]benzoate;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]benzoate (CID 157131924) is methane;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methylamino]ethoxy]benzoate;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]benzoate.
What is the SMILES notation for methane;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methylamino]ethoxy]benzoate;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]benzoate?
The canonical SMILES for methane;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methylamino]ethoxy]benzoate;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]benzoate is C.C.C.COC(=O)c1ccc(OCCN(Cc2ccccc2F)C(=O)OC(C)(C)C)c(F)c1.COC(=O)c1ccc(OCCNCc2ccccc2F)c(F)c1.
What is the InChIKey of methane;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methylamino]ethoxy]benzoate;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]benzoate?
The InChIKey is AJEDRRJFPBFKGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2NO5.C17H17F2NO3.3CH4/c1-22(2,3)30-21(27)25(14-16-7-5-6-8-17(16)23)11-12-29-19-10-9-15(13-18(19)24)20(26)28-4;1-22-17(21)12-6-7-16(15(19)10-12)23-9-8-20-11-13-4-2-3-5-14(13)18;;;/h5-10,13H,11-12,14H2,1-4H3;2-7,10,20H,8-9,11H2,1H3;3*1H4.
What are the key properties of methane;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methylamino]ethoxy]benzoate;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]benzoate?
methane;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methylamino]ethoxy]benzoate;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]benzoate has a molecular weight of 790.89 g/mol, XLogP of 9.40, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methane;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methylamino]ethoxy]benzoate;methyl 3-fluoro-4-[2-[(2-fluorophenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]ethoxy]benzoate is sourced from PubChem (CID 157131924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).