methyl 4,5-difluoro-2-[(4-methylphenyl)methoxycarbonylamino]benzoate

C17H15F2NO4 — CID 169223401

IUPACmethyl 4,5-difluoro-2-[(4-methylphenyl)methoxycarbonylamino]benzoate
SMILESCOC(=O)c1cc(F)c(F)cc1NC(=O)OCc1ccc(C)cc1
InChIInChI=1S/C17H15F2NO4/c1-10-3-5-11(6-4-10)9-24-17(22)20-15-8-14(19)13(18)7-12(15)16(21)23-2/h3-8H,9H2,1-2H3,(H,20,22)
InChIKeyHDCYMCQXYCTASN-UHFFFAOYSA-N
MW335.31 g/mol
LogP3.81
Rot. Bonds4

About methyl 4,5-difluoro-2-[(4-methylphenyl)methoxycarbonylamino]benzoate

methyl 4,5-difluoro-2-[(4-methylphenyl)methoxycarbonylamino]benzoate (PubChem CID 169223401) has the molecular formula C17H15F2NO4 and a molecular weight of 335.31 g/mol. Its IUPAC name is methyl 4,5-difluoro-2-[(4-methylphenyl)methoxycarbonylamino]benzoate.

Molecular Properties

Compound Namemethyl 4,5-difluoro-2-[(4-methylphenyl)methoxycarbonylamino]benzoate
PubChem CID169223401
Molecular FormulaC17H15F2NO4
Molecular Weight335.31 g/mol
Exact Mass335.10
IUPAC Namemethyl 4,5-difluoro-2-[(4-methylphenyl)methoxycarbonylamino]benzoate
SMILESCOC(=O)c1cc(F)c(F)cc1NC(=O)OCc1ccc(C)cc1
InChIInChI=1S/C17H15F2NO4/c1-10-3-5-11(6-4-10)9-24-17(22)20-15-8-14(19)13(18)7-12(15)16(21)23-2/h3-8H,9H2,1-2H3,(H,20,22)
InChIKeyHDCYMCQXYCTASN-UHFFFAOYSA-N
XLogP3.81
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.31
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4,5-difluoro-2-[(4-nitrophenyl)methoxycarbonylamino]benzoate
CID 169223443
methyl 2-[(3-bromophenyl)methoxycarbonylamino]-4,5-difluorobenzoate
CID 169223426
ethyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate
CID 169223545
methyl 2-[(2,3-dichlorophenyl)methoxycarbonylamino]-4,5-difluorobenzoate
CID 169223403
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
methyl 2-[(1-bromonaphthalen-2-yl)methoxycarbonylamino]-4,5-difluorobenzoate
CID 169223463
methyl 2-[(4-phenylphenyl)methoxycarbonylamino]benzoate
CID 69296077
ethyl 2-[(4-aminophenyl)methoxycarbonylamino]-4,5-dimethoxybenzoate
CID 11014212
cyclohexyl 4,5-difluoro-2-(naphthalen-2-ylmethoxycarbonylamino)benzoate
CID 169223474
2-hydroxy-3-[(4-methylphenyl)methoxycarbonylamino]benzoic acid
CID 19000800
(4-methylphenyl)methyl N-aminocarbamate
CID 13494891

Frequently Asked Questions

What is the IUPAC name of methyl 4,5-difluoro-2-[(4-methylphenyl)methoxycarbonylamino]benzoate?
The IUPAC name of methyl 4,5-difluoro-2-[(4-methylphenyl)methoxycarbonylamino]benzoate (CID 169223401) is methyl 4,5-difluoro-2-[(4-methylphenyl)methoxycarbonylamino]benzoate.
What is the SMILES notation for methyl 4,5-difluoro-2-[(4-methylphenyl)methoxycarbonylamino]benzoate?
The canonical SMILES for methyl 4,5-difluoro-2-[(4-methylphenyl)methoxycarbonylamino]benzoate is COC(=O)c1cc(F)c(F)cc1NC(=O)OCc1ccc(C)cc1.
What is the InChIKey of methyl 4,5-difluoro-2-[(4-methylphenyl)methoxycarbonylamino]benzoate?
The InChIKey is HDCYMCQXYCTASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15F2NO4/c1-10-3-5-11(6-4-10)9-24-17(22)20-15-8-14(19)13(18)7-12(15)16(21)23-2/h3-8H,9H2,1-2H3,(H,20,22).
What are the key properties of methyl 4,5-difluoro-2-[(4-methylphenyl)methoxycarbonylamino]benzoate?
methyl 4,5-difluoro-2-[(4-methylphenyl)methoxycarbonylamino]benzoate has a molecular weight of 335.31 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4,5-difluoro-2-[(4-methylphenyl)methoxycarbonylamino]benzoate is sourced from PubChem (CID 169223401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).