methyl 2-[(1-bromonaphthalen-2-yl)methoxycarbonylamino]-4,5-difluorobenzoate

C20H14BrF2NO4 — CID 169223463

IUPACmethyl 2-[(1-bromonaphthalen-2-yl)methoxycarbonylamino]-4,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(F)cc1NC(=O)OCc1ccc2ccccc2c1Br
InChIInChI=1S/C20H14BrF2NO4/c1-27-19(25)14-8-15(22)16(23)9-17(14)24-20(26)28-10-12-7-6-11-4-2-3-5-13(11)18(12)21/h2-9H,10H2,1H3,(H,24,26)
InChIKeyKOKJYXGXMCNGTN-UHFFFAOYSA-N
MW450.24 g/mol
LogP5.42
Rot. Bonds4

About methyl 2-[(1-bromonaphthalen-2-yl)methoxycarbonylamino]-4,5-difluorobenzoate

methyl 2-[(1-bromonaphthalen-2-yl)methoxycarbonylamino]-4,5-difluorobenzoate (PubChem CID 169223463) has the molecular formula C20H14BrF2NO4 and a molecular weight of 450.24 g/mol. Its IUPAC name is methyl 2-[(1-bromonaphthalen-2-yl)methoxycarbonylamino]-4,5-difluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(1-bromonaphthalen-2-yl)methoxycarbonylamino]-4,5-difluorobenzoate
PubChem CID169223463
Molecular FormulaC20H14BrF2NO4
Molecular Weight450.24 g/mol
Exact Mass449.01
IUPAC Namemethyl 2-[(1-bromonaphthalen-2-yl)methoxycarbonylamino]-4,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(F)cc1NC(=O)OCc1ccc2ccccc2c1Br
InChIInChI=1S/C20H14BrF2NO4/c1-27-19(25)14-8-15(22)16(23)9-17(14)24-20(26)28-10-12-7-6-11-4-2-3-5-13(11)18(12)21/h2-9H,10H2,1H3,(H,24,26)
InChIKeyKOKJYXGXMCNGTN-UHFFFAOYSA-N
XLogP5.42
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.24
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4,5-difluoro-2-[(1-methoxynaphthalen-2-yl)methoxycarbonylamino]benzoate
CID 169223553
methyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate
CID 169223426
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 4,5-difluoro-2-[(4-nitrophenyl)methoxycarbonylamino]benzoate
CID 169223443
cyclohexyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate
CID 169223474
methyl 2-(1-bromonaphthalen-2-yl)acetate
CID 14492154
methyl 4-[3-[4-(3-aminopropylamino)butylamino]propylamino]-5-fluoro-2-[(3-naphthalen-1-ylphenyl)methoxycarbonylamino]benzoate
CID 169223495
methyl 4-bromo-5-[(1-bromonaphthalen-2-yl)methylsulfonyl]-2-methylbenzoate
CID 142669818
(2-fluorophenyl)methyl N-(2,4-dimethylphenyl)carbamate
CID 127520358

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-bromonaphthalen-2-yl)methoxycarbonylamino]-4,5-difluorobenzoate?
The IUPAC name of methyl 2-[(1-bromonaphthalen-2-yl)methoxycarbonylamino]-4,5-difluorobenzoate (CID 169223463) is methyl 2-[(1-bromonaphthalen-2-yl)methoxycarbonylamino]-4,5-difluorobenzoate.
What is the SMILES notation for methyl 2-[(1-bromonaphthalen-2-yl)methoxycarbonylamino]-4,5-difluorobenzoate?
The canonical SMILES for methyl 2-[(1-bromonaphthalen-2-yl)methoxycarbonylamino]-4,5-difluorobenzoate is COC(=O)c1cc(F)c(F)cc1NC(=O)OCc1ccc2ccccc2c1Br.
What is the InChIKey of methyl 2-[(1-bromonaphthalen-2-yl)methoxycarbonylamino]-4,5-difluorobenzoate?
The InChIKey is KOKJYXGXMCNGTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14BrF2NO4/c1-27-19(25)14-8-15(22)16(23)9-17(14)24-20(26)28-10-12-7-6-11-4-2-3-5-13(11)18(12)21/h2-9H,10H2,1H3,(H,24,26).
What are the key properties of methyl 2-[(1-bromonaphthalen-2-yl)methoxycarbonylamino]-4,5-difluorobenzoate?
methyl 2-[(1-bromonaphthalen-2-yl)methoxycarbonylamino]-4,5-difluorobenzoate has a molecular weight of 450.24 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-bromonaphthalen-2-yl)methoxycarbonylamino]-4,5-difluorobenzoate is sourced from PubChem (CID 169223463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).