methyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate

C16H12BrF2NO4 — CID 169223426

IUPACmethyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(F)cc1NC(=O)OCc1cccc(Br)c1
InChIInChI=1S/C16H12BrF2NO4/c1-23-15(21)11-6-12(18)13(19)7-14(11)20-16(22)24-8-9-3-2-4-10(17)5-9/h2-7H,8H2,1H3,(H,20,22)
InChIKeyOCQVSPBOMKPEGW-UHFFFAOYSA-N
MW400.18 g/mol
LogP4.26
Rot. Bonds4

About methyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate

methyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate (PubChem CID 169223426) has the molecular formula C16H12BrF2NO4 and a molecular weight of 400.18 g/mol. Its IUPAC name is methyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate
PubChem CID169223426
Molecular FormulaC16H12BrF2NO4
Molecular Weight400.18 g/mol
Exact Mass398.99
IUPAC Namemethyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate
SMILESCOC(=O)c1cc(F)c(F)cc1NC(=O)OCc1cccc(Br)c1
InChIInChI=1S/C16H12BrF2NO4/c1-23-15(21)11-6-12(18)13(19)7-14(11)20-16(22)24-8-9-3-2-4-10(17)5-9/h2-7H,8H2,1H3,(H,20,22)
InChIKeyOCQVSPBOMKPEGW-UHFFFAOYSA-N
XLogP4.26
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.18
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4,5-difluoro-2-[(4-methylphenyl)methoxycarbonylamino]benzoate
CID 169223401
methyl 2-[(2,3-dichlorophenyl)methoxycarbonylamino]-4,5-difluorobenzoate
CID 169223403
methyl 4,5-difluoro-2-[(4-nitrophenyl)methoxycarbonylamino]benzoate
CID 169223443
methyl 2-[(1-bromonaphthalen-2-yl)methoxycarbonylamino]-4,5-difluorobenzoate
CID 169223463
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-[(1-methoxynaphthalen-2-yl)methoxycarbonylamino]benzoate
CID 169223553
benzyl N-(5-bromo-2-fluorophenyl)carbamate
CID 58686891
methyl 5-[(3-bromophenyl)methylamino]-2,4-difluorobenzoate
CID 43731407
benzyl N-(5-bromo-2-fluorophenyl)carbamate;5-bromo-2-fluorobenzoic acid
CID 158287877
methyl 5-amino-2-[(3-bromophenyl)methoxy]benzoate
CID 82831709
dimethyl 3-[(3-bromophenyl)methoxy]benzene-1,2-dicarboxylate
CID 66906596

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate?
The IUPAC name of methyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate (CID 169223426) is methyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate.
What is the SMILES notation for methyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate?
The canonical SMILES for methyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate is COC(=O)c1cc(F)c(F)cc1NC(=O)OCc1cccc(Br)c1.
What is the InChIKey of methyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate?
The InChIKey is OCQVSPBOMKPEGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrF2NO4/c1-23-15(21)11-6-12(18)13(19)7-14(11)20-16(22)24-8-9-3-2-4-10(17)5-9/h2-7H,8H2,1H3,(H,20,22).
What are the key properties of methyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate?
methyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate has a molecular weight of 400.18 g/mol, XLogP of 4.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate is sourced from PubChem (CID 169223426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).