methyl 2-fluoro-5-[[2-[(4-fluorophenyl)methoxycarbamoyl]anilino]methyl]benzoate

C23H20F2N2O4 — CID 58990052

IUPACmethyl 2-fluoro-5-[[2-[(4-fluorophenyl)methoxycarbamoyl]anilino]methyl]benzoate
SMILESCOC(=O)c1cc(CNc2ccccc2C(=O)NOCc2ccc(F)cc2)ccc1F
InChIInChI=1S/C23H20F2N2O4/c1-30-23(29)19-12-16(8-11-20(19)25)13-26-21-5-3-2-4-18(21)22(28)27-31-14-15-6-9-17(24)10-7-15/h2-12,26H,13-14H2,1H3,(H,27,28)
InChIKeyIZSBMAVGDVAKGX-UHFFFAOYSA-N
MW426.42 g/mol
LogP4.23
Rot. Bonds8

About methyl 2-fluoro-5-[[2-[(4-fluorophenyl)methoxycarbamoyl]anilino]methyl]benzoate

methyl 2-fluoro-5-[[2-[(4-fluorophenyl)methoxycarbamoyl]anilino]methyl]benzoate (PubChem CID 58990052) has the molecular formula C23H20F2N2O4 and a molecular weight of 426.42 g/mol. Its IUPAC name is methyl 2-fluoro-5-[[2-[(4-fluorophenyl)methoxycarbamoyl]anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[[2-[(4-fluorophenyl)methoxycarbamoyl]anilino]methyl]benzoate
PubChem CID58990052
Molecular FormulaC23H20F2N2O4
Molecular Weight426.42 g/mol
Exact Mass426.14
IUPAC Namemethyl 2-fluoro-5-[[2-[(4-fluorophenyl)methoxycarbamoyl]anilino]methyl]benzoate
SMILESCOC(=O)c1cc(CNc2ccccc2C(=O)NOCc2ccc(F)cc2)ccc1F
InChIInChI=1S/C23H20F2N2O4/c1-30-23(29)19-12-16(8-11-20(19)25)13-26-21-5-3-2-4-18(21)22(28)27-31-14-15-6-9-17(24)10-7-15/h2-12,26H,13-14H2,1H3,(H,27,28)
InChIKeyIZSBMAVGDVAKGX-UHFFFAOYSA-N
XLogP4.23
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-fluoro-5-[[2-(phenylmethoxycarbamoyl)anilino]methyl]benzoate
CID 58989778
methyl 5-[[2-(cyclopentylmethoxycarbamoyl)anilino]methyl]-2-fluorobenzoate
CID 58989927
2-[[4-fluoro-3-[1-(4-hydroxybutylamino)ethenyl]phenyl]methylamino]-N-phenylmethoxybenzamide
CID 88918265
N-[(4-methylphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 11244953
methyl 5-fluoro-2-[(4-fluorophenyl)methylamino]benzoate
CID 43735453
N-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 143056719
N-[(2-bromophenyl)methoxy]-2-[(3-cyano-4-fluorophenyl)methylamino]benzamide
CID 58989947
methyl 2-[(3,4-difluorophenyl)methylamino]-4-fluorobenzoate
CID 43735155
methyl 2-fluoro-4-[(2-methylanilino)methyl]benzoate
CID 106699598
N-phenylmethoxy-2-(pyridin-3-ylmethylamino)benzamide
CID 87281732
methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate
CID 106699571
methyl 2-[[2-(4-fluorophenyl)acetyl]amino]benzoate
CID 798726

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[[2-[(4-fluorophenyl)methoxycarbamoyl]anilino]methyl]benzoate?
The IUPAC name of methyl 2-fluoro-5-[[2-[(4-fluorophenyl)methoxycarbamoyl]anilino]methyl]benzoate (CID 58990052) is methyl 2-fluoro-5-[[2-[(4-fluorophenyl)methoxycarbamoyl]anilino]methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[[2-[(4-fluorophenyl)methoxycarbamoyl]anilino]methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[[2-[(4-fluorophenyl)methoxycarbamoyl]anilino]methyl]benzoate is COC(=O)c1cc(CNc2ccccc2C(=O)NOCc2ccc(F)cc2)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[[2-[(4-fluorophenyl)methoxycarbamoyl]anilino]methyl]benzoate?
The InChIKey is IZSBMAVGDVAKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N2O4/c1-30-23(29)19-12-16(8-11-20(19)25)13-26-21-5-3-2-4-18(21)22(28)27-31-14-15-6-9-17(24)10-7-15/h2-12,26H,13-14H2,1H3,(H,27,28).
What are the key properties of methyl 2-fluoro-5-[[2-[(4-fluorophenyl)methoxycarbamoyl]anilino]methyl]benzoate?
methyl 2-fluoro-5-[[2-[(4-fluorophenyl)methoxycarbamoyl]anilino]methyl]benzoate has a molecular weight of 426.42 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-5-[[2-[(4-fluorophenyl)methoxycarbamoyl]anilino]methyl]benzoate is sourced from PubChem (CID 58990052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).