methyl 2-fluoro-6-[3-fluoro-4-[[[2-[[4-[[methoxy(methyl)amino]methyl]phenoxy]methyl]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate

C29H30F2N2O5 — CID 11606128

IUPACmethyl 2-fluoro-6-[3-fluoro-4-[[[2-[[4-[[methoxy(methyl)amino]methyl]phenoxy]methyl]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2CC2COc2ccc(CN(C)OC)cc2)c(F)c1
InChIInChI=1S/C29H30F2N2O5/c1-33(37-3)16-18-7-11-22(12-8-18)38-17-21-13-24(21)28(34)32-15-20-10-9-19(14-26(20)31)23-5-4-6-25(30)27(23)29(35)36-2/h4-12,14,21,24H,13,15-17H2,1-3H3,(H,32,34)
InChIKeyWYYQWFWLSCSNOZ-UHFFFAOYSA-N
MW524.56 g/mol
LogP4.74
Rot. Bonds11

About methyl 2-fluoro-6-[3-fluoro-4-[[[2-[[4-[[methoxy(methyl)amino]methyl]phenoxy]methyl]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate

methyl 2-fluoro-6-[3-fluoro-4-[[[2-[[4-[[methoxy(methyl)amino]methyl]phenoxy]methyl]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate (PubChem CID 11606128) has the molecular formula C29H30F2N2O5 and a molecular weight of 524.56 g/mol. Its IUPAC name is methyl 2-fluoro-6-[3-fluoro-4-[[[2-[[4-[[methoxy(methyl)amino]methyl]phenoxy]methyl]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Namemethyl 2-fluoro-6-[3-fluoro-4-[[[2-[[4-[[methoxy(methyl)amino]methyl]phenoxy]methyl]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate
PubChem CID11606128
Molecular FormulaC29H30F2N2O5
Molecular Weight524.56 g/mol
Exact Mass524.21
IUPAC Namemethyl 2-fluoro-6-[3-fluoro-4-[[[2-[[4-[[methoxy(methyl)amino]methyl]phenoxy]methyl]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate
SMILESCOC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2CC2COc2ccc(CN(C)OC)cc2)c(F)c1
InChIInChI=1S/C29H30F2N2O5/c1-33(37-3)16-18-7-11-22(12-8-18)38-17-21-13-24(21)28(34)32-15-20-10-9-19(14-26(20)31)23-5-4-6-25(30)27(23)29(35)36-2/h4-12,14,21,24H,13,15-17H2,1-3H3,(H,32,34)
InChIKeyWYYQWFWLSCSNOZ-UHFFFAOYSA-N
XLogP4.74
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.56
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-fluoro-6-[3-fluoro-4-[[[2-[[4-[[methoxy(methyl)amino]methyl]phenoxy]methyl]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate with MolForge

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Related Compounds

methyl 2-[4-[[[4-(cyclohexylmethylcarbamoyl)benzoyl]amino]methyl]-3-fluorophenyl]-6-fluorobenzoate
CID 11663602
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CID 11720273
methyl 2-fluoro-6-[3-fluoro-4-[[4-(1,8-naphthyridin-2-yl)butanoylamino]methyl]phenyl]benzoate
CID 71449505
methyl 2-fluoro-6-[3-fluoro-4-[[[(2E)-2-methyl-4-nitropenta-2,4-dienoyl]amino]methyl]phenyl]benzoate
CID 58641495
methyl 2-fluoro-6-[3-fluoro-4-[[3-(2-piperidin-1-ylethylsulfamoyl)propanoylamino]methyl]phenyl]benzoate
CID 58659509
methyl 2-fluoro-6-[3-fluoro-4-[[4-(pyrimidine-5-carbonylamino)butanoylamino]methyl]phenyl]benzoate
CID 11532865
methyl 2-fluoro-6-(phenoxymethyl)benzoate
CID 150404224
N-[[2-fluoro-4-(2-sulfamoylphenyl)phenyl]methyl]cyclopentanecarboxamide
CID 142837201
2-[[4-(5-cyclobutyloxy-2-fluorophenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 130386999
2-amino-N-[(2,4-difluorophenyl)methyl]cyclopropane-1-carboxamide
CID 82237556
2-N-(1,3-benzodioxol-5-ylmethyl)-1-N-[(2-fluorophenyl)methyl]cyclopropane-1,2-dicarboxamide
CID 109135882
cis-(1R,2R)-2-[[4-(5-cyclopentyloxy-2-fluorophenyl)phenoxy]methyl]cyclopropane-1-carboxylic acid
CID 135359405

Frequently Asked Questions

What is the IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[2-[[4-[[methoxy(methyl)amino]methyl]phenoxy]methyl]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate?
The IUPAC name of methyl 2-fluoro-6-[3-fluoro-4-[[[2-[[4-[[methoxy(methyl)amino]methyl]phenoxy]methyl]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate (CID 11606128) is methyl 2-fluoro-6-[3-fluoro-4-[[[2-[[4-[[methoxy(methyl)amino]methyl]phenoxy]methyl]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for methyl 2-fluoro-6-[3-fluoro-4-[[[2-[[4-[[methoxy(methyl)amino]methyl]phenoxy]methyl]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for methyl 2-fluoro-6-[3-fluoro-4-[[[2-[[4-[[methoxy(methyl)amino]methyl]phenoxy]methyl]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate is COC(=O)c1c(F)cccc1-c1ccc(CNC(=O)C2CC2COc2ccc(CN(C)OC)cc2)c(F)c1.
What is the InChIKey of methyl 2-fluoro-6-[3-fluoro-4-[[[2-[[4-[[methoxy(methyl)amino]methyl]phenoxy]methyl]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate?
The InChIKey is WYYQWFWLSCSNOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N2O5/c1-33(37-3)16-18-7-11-22(12-8-18)38-17-21-13-24(21)28(34)32-15-20-10-9-19(14-26(20)31)23-5-4-6-25(30)27(23)29(35)36-2/h4-12,14,21,24H,13,15-17H2,1-3H3,(H,32,34).
What are the key properties of methyl 2-fluoro-6-[3-fluoro-4-[[[2-[[4-[[methoxy(methyl)amino]methyl]phenoxy]methyl]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate?
methyl 2-fluoro-6-[3-fluoro-4-[[[2-[[4-[[methoxy(methyl)amino]methyl]phenoxy]methyl]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate has a molecular weight of 524.56 g/mol, XLogP of 4.74, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-fluoro-6-[3-fluoro-4-[[[2-[[4-[[methoxy(methyl)amino]methyl]phenoxy]methyl]cyclopropanecarbonyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 11606128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).