methyl 2-fluoro-5-[[2-(phenylmethoxycarbamoyl)anilino]methyl]benzoate

C23H21FN2O4 — CID 58989778

IUPACmethyl 2-fluoro-5-[[2-(phenylmethoxycarbamoyl)anilino]methyl]benzoate
SMILESCOC(=O)c1cc(CNc2ccccc2C(=O)NOCc2ccccc2)ccc1F
InChIInChI=1S/C23H21FN2O4/c1-29-23(28)19-13-17(11-12-20(19)24)14-25-21-10-6-5-9-18(21)22(27)26-30-15-16-7-3-2-4-8-16/h2-13,25H,14-15H2,1H3,(H,26,27)
InChIKeyORVCLTNVSISQSE-UHFFFAOYSA-N
MW408.43 g/mol
LogP4.09
Rot. Bonds8

About methyl 2-fluoro-5-[[2-(phenylmethoxycarbamoyl)anilino]methyl]benzoate

methyl 2-fluoro-5-[[2-(phenylmethoxycarbamoyl)anilino]methyl]benzoate (PubChem CID 58989778) has the molecular formula C23H21FN2O4 and a molecular weight of 408.43 g/mol. Its IUPAC name is methyl 2-fluoro-5-[[2-(phenylmethoxycarbamoyl)anilino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-5-[[2-(phenylmethoxycarbamoyl)anilino]methyl]benzoate
PubChem CID58989778
Molecular FormulaC23H21FN2O4
Molecular Weight408.43 g/mol
Exact Mass408.15
IUPAC Namemethyl 2-fluoro-5-[[2-(phenylmethoxycarbamoyl)anilino]methyl]benzoate
SMILESCOC(=O)c1cc(CNc2ccccc2C(=O)NOCc2ccccc2)ccc1F
InChIInChI=1S/C23H21FN2O4/c1-29-23(28)19-13-17(11-12-20(19)24)14-25-21-10-6-5-9-18(21)22(27)26-30-15-16-7-3-2-4-8-16/h2-13,25H,14-15H2,1H3,(H,26,27)
InChIKeyORVCLTNVSISQSE-UHFFFAOYSA-N
XLogP4.09
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 54.09
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-[(4-fluorophenyl)methoxycarbamoyl]anilino]methyl]benzoate
CID 58990052
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-phenylmethoxy-2-(pyridin-3-ylmethylamino)benzamide
CID 87281732
N-[(4-methylphenyl)methoxy]-2-(pyridin-4-ylmethylamino)benzamide
CID 11244953
2,3,4-trifluoro-N-phenylmethoxybenzamide
CID 79749238
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-fluoro-4-[(2-methylanilino)methyl]benzoate
CID 106699598
2-[(3,4-difluorophenyl)methylamino]benzoic acid
CID 43322141
methyl 4-[(2-bromoanilino)methyl]-2-fluorobenzoate
CID 106699571
4-[(2-methoxycarbonylanilino)methyl]benzoic acid
CID 65348011

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-5-[[2-(phenylmethoxycarbamoyl)anilino]methyl]benzoate?
The IUPAC name of methyl 2-fluoro-5-[[2-(phenylmethoxycarbamoyl)anilino]methyl]benzoate (CID 58989778) is methyl 2-fluoro-5-[[2-(phenylmethoxycarbamoyl)anilino]methyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-5-[[2-(phenylmethoxycarbamoyl)anilino]methyl]benzoate?
The canonical SMILES for methyl 2-fluoro-5-[[2-(phenylmethoxycarbamoyl)anilino]methyl]benzoate is COC(=O)c1cc(CNc2ccccc2C(=O)NOCc2ccccc2)ccc1F.
What is the InChIKey of methyl 2-fluoro-5-[[2-(phenylmethoxycarbamoyl)anilino]methyl]benzoate?
The InChIKey is ORVCLTNVSISQSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2O4/c1-29-23(28)19-13-17(11-12-20(19)24)14-25-21-10-6-5-9-18(21)22(27)26-30-15-16-7-3-2-4-8-16/h2-13,25H,14-15H2,1H3,(H,26,27).
What are the key properties of methyl 2-fluoro-5-[[2-(phenylmethoxycarbamoyl)anilino]methyl]benzoate?
methyl 2-fluoro-5-[[2-(phenylmethoxycarbamoyl)anilino]methyl]benzoate has a molecular weight of 408.43 g/mol, XLogP of 4.09, 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-(phenylmethoxycarbamoyl)anilino]methyl]benzoate is sourced from PubChem (CID 58989778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).