methyl 4-(difluoromethoxy)-5-methoxy-2-[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]benzoate

C21H23F2N3O6 — CID 55913127

IUPACmethyl 4-(difluoromethoxy)-5-methoxy-2-[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC(F)F)cc1NC(=O)c1ccc(NC(=O)NC(C)C)cc1
InChIInChI=1S/C21H23F2N3O6/c1-11(2)24-21(29)25-13-7-5-12(6-8-13)18(27)26-15-10-17(32-20(22)23)16(30-3)9-14(15)19(28)31-4/h5-11,20H,1-4H3,(H,26,27)(H2,24,25,29)
InChIKeyMRKJKSZATRMGSK-UHFFFAOYSA-N
MW451.43 g/mol
LogP3.87
Rot. Bonds8

About methyl 4-(difluoromethoxy)-5-methoxy-2-[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]benzoate

methyl 4-(difluoromethoxy)-5-methoxy-2-[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]benzoate (PubChem CID 55913127) has the molecular formula C21H23F2N3O6 and a molecular weight of 451.43 g/mol. Its IUPAC name is methyl 4-(difluoromethoxy)-5-methoxy-2-[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-(difluoromethoxy)-5-methoxy-2-[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]benzoate
PubChem CID55913127
Molecular FormulaC21H23F2N3O6
Molecular Weight451.43 g/mol
Exact Mass451.16
IUPAC Namemethyl 4-(difluoromethoxy)-5-methoxy-2-[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]benzoate
SMILESCOC(=O)c1cc(OC)c(OC(F)F)cc1NC(=O)c1ccc(NC(=O)NC(C)C)cc1
InChIInChI=1S/C21H23F2N3O6/c1-11(2)24-21(29)25-13-7-5-12(6-8-13)18(27)26-15-10-17(32-20(22)23)16(30-3)9-14(15)19(28)31-4/h5-11,20H,1-4H3,(H,26,27)(H2,24,25,29)
InChIKeyMRKJKSZATRMGSK-UHFFFAOYSA-N
XLogP3.87
TPSA114.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.43
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 4-(difluoromethoxy)-5-methoxy-2-[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-(difluoromethoxy)-2-[(3,5-dimethoxybenzoyl)amino]-5-methoxybenzoate
CID 55518993
methyl 2-[(2,5-difluorobenzoyl)amino]-4-(difluoromethoxy)-5-methoxybenzoate
CID 55519622
ethyl 4,5-dimethoxy-2-[[4-[(4-methylphenyl)carbamoylamino]benzoyl]amino]benzoate
CID 70104558
methyl 2-[(3-fluoro-4-methoxybenzoyl)amino]-4,5-dimethoxybenzoate
CID 27845329
methyl 2-[(3,4-difluorobenzoyl)amino]-4,5-dimethoxybenzoate
CID 17428347
ethyl 2-[[4-[(4-acetylphenyl)carbamoylamino]benzoyl]amino]-4,5-dimethoxybenzoate
CID 70103949
2,4,5-trimethoxy-N-[4-(propan-2-ylcarbamoyl)phenyl]benzamide
CID 131950606
4,5-dimethoxy-2-(propan-2-ylcarbamoylamino)benzoic acid
CID 28737773
methyl 4,5-dimethoxy-2-(5,6,7,8-tetrahydronaphthalene-2-carbonylamino)benzoate
CID 18876261
1-[4-(difluoromethoxy)-3-fluorophenyl]-3-propan-2-ylurea
CID 47261837
methyl 4-(difluoromethoxy)-5-methoxy-2-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]benzoate
CID 55519315
methyl 4-(difluoromethoxy)-5-methoxy-2-[(2-phenyl-1,3-thiazole-4-carbonyl)amino]benzoate
CID 55520028

Frequently Asked Questions

What is the IUPAC name of methyl 4-(difluoromethoxy)-5-methoxy-2-[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]benzoate?
The IUPAC name of methyl 4-(difluoromethoxy)-5-methoxy-2-[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]benzoate (CID 55913127) is methyl 4-(difluoromethoxy)-5-methoxy-2-[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]benzoate.
What is the SMILES notation for methyl 4-(difluoromethoxy)-5-methoxy-2-[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]benzoate?
The canonical SMILES for methyl 4-(difluoromethoxy)-5-methoxy-2-[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]benzoate is COC(=O)c1cc(OC)c(OC(F)F)cc1NC(=O)c1ccc(NC(=O)NC(C)C)cc1.
What is the InChIKey of methyl 4-(difluoromethoxy)-5-methoxy-2-[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]benzoate?
The InChIKey is MRKJKSZATRMGSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F2N3O6/c1-11(2)24-21(29)25-13-7-5-12(6-8-13)18(27)26-15-10-17(32-20(22)23)16(30-3)9-14(15)19(28)31-4/h5-11,20H,1-4H3,(H,26,27)(H2,24,25,29).
What are the key properties of methyl 4-(difluoromethoxy)-5-methoxy-2-[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]benzoate?
methyl 4-(difluoromethoxy)-5-methoxy-2-[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]benzoate has a molecular weight of 451.43 g/mol, XLogP of 3.87, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(difluoromethoxy)-5-methoxy-2-[[4-(propan-2-ylcarbamoylamino)benzoyl]amino]benzoate is sourced from PubChem (CID 55913127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).