methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate

C17H12F4N2O5 — CID 139215222

IUPACmethyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)Nc2cc(C(=O)OC)c(F)cc2F)c(F)cc1F
InChIInChI=1S/C17H12F4N2O5/c1-27-15(24)7-3-13(11(20)5-9(7)18)22-17(26)23-14-4-8(16(25)28-2)10(19)6-12(14)21/h3-6H,1-2H3,(H2,22,23,26)
InChIKeyXIGOXJBLVLYUEB-UHFFFAOYSA-N
MW400.28 g/mol
LogP3.46
Rot. Bonds4

About methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate

methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate (PubChem CID 139215222) has the molecular formula C17H12F4N2O5 and a molecular weight of 400.28 g/mol. Its IUPAC name is methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate.

Molecular Properties

Compound Namemethyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
PubChem CID139215222
Molecular FormulaC17H12F4N2O5
Molecular Weight400.28 g/mol
Exact Mass400.07
IUPAC Namemethyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate
SMILESCOC(=O)c1cc(NC(=O)Nc2cc(C(=O)OC)c(F)cc2F)c(F)cc1F
InChIInChI=1S/C17H12F4N2O5/c1-27-15(24)7-3-13(11(20)5-9(7)18)22-17(26)23-14-4-8(16(25)28-2)10(19)6-12(14)21/h3-6H,1-2H3,(H2,22,23,26)
InChIKeyXIGOXJBLVLYUEB-UHFFFAOYSA-N
XLogP3.46
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.28
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate with MolForge

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Related Compounds

methyl 5-(2-chloropropanoylamino)-2,4-difluorobenzoate
CID 43347118
4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122076172
methyl 2,4-difluoro-5-(propan-2-ylamino)benzoate
CID 43731464
methyl 5-[[2-(aminomethyl)-3-methylbutanoyl]amino]-2,4-difluorobenzoate
CID 65225371
methyl 5-[[(2S)-2-aminopentanoyl]amino]-2,4-difluorobenzoate
CID 107568719
methyl 2,4-difluoro-5-(sulfamoylamino)benzoate
CID 112573353
methyl 5-[1-(2-bromophenyl)ethylcarbamoylamino]-2,4-difluorobenzoate
CID 78879480
methyl 5-[[1-(cyclopropanecarbonyl)piperidin-4-yl]carbamoylamino]-2,4-difluorobenzoate
CID 47040589
methyl 5-[(3-bromobenzoyl)amino]-2,4-difluorobenzoate
CID 46539881
methyl 2,4-difluoro-5-(pyrrolidine-3-carbonylamino)benzoate
CID 63006548
methyl 5-[3-(aminomethyl)pentanoylamino]-2,4-difluorobenzoate
CID 81070163
methyl 2,4-difluoro-5-[[2-(2,4,6-trimethylphenoxy)acetyl]amino]benzoate
CID 24659279

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate?
The IUPAC name of methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate (CID 139215222) is methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate.
What is the SMILES notation for methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate?
The canonical SMILES for methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate is COC(=O)c1cc(NC(=O)Nc2cc(C(=O)OC)c(F)cc2F)c(F)cc1F.
What is the InChIKey of methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate?
The InChIKey is XIGOXJBLVLYUEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O5/c1-27-15(24)7-3-13(11(20)5-9(7)18)22-17(26)23-14-4-8(16(25)28-2)10(19)6-12(14)21/h3-6H,1-2H3,(H2,22,23,26).
What are the key properties of methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate?
methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate has a molecular weight of 400.28 g/mol, XLogP of 3.46, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]-2,4-difluorobenzoate is sourced from PubChem (CID 139215222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).