methyl 4,5-difluoro-2-[(1-methoxynaphthalen-2-yl)methoxycarbonylamino]benzoate

C21H17F2NO5 — CID 169223553

IUPACmethyl 4,5-difluoro-2-[(1-methoxynaphthalen-2-yl)methoxycarbonylamino]benzoate
SMILESCOC(=O)c1cc(F)c(F)cc1NC(=O)OCc1ccc2ccccc2c1OC
InChIInChI=1S/C21H17F2NO5/c1-27-19-13(8-7-12-5-3-4-6-14(12)19)11-29-21(26)24-18-10-17(23)16(22)9-15(18)20(25)28-2/h3-10H,11H2,1-2H3,(H,24,26)
InChIKeyIVUXXLHQPXEKMA-UHFFFAOYSA-N
MW401.37 g/mol
LogP4.66
Rot. Bonds5

About methyl 4,5-difluoro-2-[(1-methoxynaphthalen-2-yl)methoxycarbonylamino]benzoate

methyl 4,5-difluoro-2-[(1-methoxynaphthalen-2-yl)methoxycarbonylamino]benzoate (PubChem CID 169223553) has the molecular formula C21H17F2NO5 and a molecular weight of 401.37 g/mol. Its IUPAC name is methyl 4,5-difluoro-2-[(1-methoxynaphthalen-2-yl)methoxycarbonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-difluoro-2-[(1-methoxynaphthalen-2-yl)methoxycarbonylamino]benzoate
PubChem CID169223553
Molecular FormulaC21H17F2NO5
Molecular Weight401.37 g/mol
Exact Mass401.11
IUPAC Namemethyl 4,5-difluoro-2-[(1-methoxynaphthalen-2-yl)methoxycarbonylamino]benzoate
SMILESCOC(=O)c1cc(F)c(F)cc1NC(=O)OCc1ccc2ccccc2c1OC
InChIInChI=1S/C21H17F2NO5/c1-27-19-13(8-7-12-5-3-4-6-14(12)19)11-29-21(26)24-18-10-17(23)16(22)9-15(18)20(25)28-2/h3-10H,11H2,1-2H3,(H,24,26)
InChIKeyIVUXXLHQPXEKMA-UHFFFAOYSA-N
XLogP4.66
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.37
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-[(1-bromonaphthalen-2-yl)methoxycarbonylamino]-4,5-difluorobenzoate
CID 169223463
methyl 2-[(2,3-dichlorophenyl)methoxycarbonylamino]-4,5-difluorobenzoate
CID 169223403
methyl 4,5-difluoro-2-[(4-methylphenyl)methoxycarbonylamino]benzoate
CID 169223401
ethyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate
CID 169223545
methyl 4,5-difluoro-2-[(3-methyl-2-nitrophenyl)methoxycarbonylamino]benzoate
CID 169223544
methyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate
CID 169223426
methyl 4,5-difluoro-2-[(4-nitrophenyl)methoxycarbonylamino]benzoate
CID 169223443
cyclohexyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate
CID 169223474
methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-[(3-naphthalen-1-ylphenyl)methoxycarbonylamino]benzoate
CID 169223495
(2-fluorophenyl)methyl N-(2,4-dimethylphenyl)carbamate
CID 127520358
methyl 1-aminonaphthalene-2-carboxylate
CID 18006268
benzyl N-(3-methoxynaphthalen-1-yl)carbamate
CID 23023062

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-difluoro-2-[(1-methoxynaphthalen-2-yl)methoxycarbonylamino]benzoate?
The IUPAC name of methyl 4,5-difluoro-2-[(1-methoxynaphthalen-2-yl)methoxycarbonylamino]benzoate (CID 169223553) is methyl 4,5-difluoro-2-[(1-methoxynaphthalen-2-yl)methoxycarbonylamino]benzoate.
What is the SMILES notation for methyl 4,5-difluoro-2-[(1-methoxynaphthalen-2-yl)methoxycarbonylamino]benzoate?
The canonical SMILES for methyl 4,5-difluoro-2-[(1-methoxynaphthalen-2-yl)methoxycarbonylamino]benzoate is COC(=O)c1cc(F)c(F)cc1NC(=O)OCc1ccc2ccccc2c1OC.
What is the InChIKey of methyl 4,5-difluoro-2-[(1-methoxynaphthalen-2-yl)methoxycarbonylamino]benzoate?
The InChIKey is IVUXXLHQPXEKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F2NO5/c1-27-19-13(8-7-12-5-3-4-6-14(12)19)11-29-21(26)24-18-10-17(23)16(22)9-15(18)20(25)28-2/h3-10H,11H2,1-2H3,(H,24,26).
What are the key properties of methyl 4,5-difluoro-2-[(1-methoxynaphthalen-2-yl)methoxycarbonylamino]benzoate?
methyl 4,5-difluoro-2-[(1-methoxynaphthalen-2-yl)methoxycarbonylamino]benzoate has a molecular weight of 401.37 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-difluoro-2-[(1-methoxynaphthalen-2-yl)methoxycarbonylamino]benzoate is sourced from PubChem (CID 169223553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).