dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyphenyl]azepine-2,3-dicarboxylate

C24H18F5NO6 — CID 168650135

IUPACdimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyphenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OC)ccc2Oc2c(F)cc(C(F)(F)F)cc2F)C=CC=C1
InChIInChI=1S/C24H18F5NO6/c1-33-14-7-8-19(36-21-16(25)10-13(11-17(21)26)24(27,28)29)18(12-14)30-9-5-4-6-15(22(31)34-2)20(30)23(32)35-3/h4-12H,1-3H3
InChIKeyFMHQPCXOBXIYJC-UHFFFAOYSA-N
MW511.40 g/mol
LogP5.27
Rot. Bonds6

About dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyphenyl]azepine-2,3-dicarboxylate

dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyphenyl]azepine-2,3-dicarboxylate (PubChem CID 168650135) has the molecular formula C24H18F5NO6 and a molecular weight of 511.40 g/mol. Its IUPAC name is dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyphenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyphenyl]azepine-2,3-dicarboxylate
PubChem CID168650135
Molecular FormulaC24H18F5NO6
Molecular Weight511.40 g/mol
Exact Mass511.11
IUPAC Namedimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyphenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OC)ccc2Oc2c(F)cc(C(F)(F)F)cc2F)C=CC=C1
InChIInChI=1S/C24H18F5NO6/c1-33-14-7-8-19(36-21-16(25)10-13(11-17(21)26)24(27,28)29)18(12-14)30-9-5-4-6-15(22(31)34-2)20(30)23(32)35-3/h4-12H,1-3H3
InChIKeyFMHQPCXOBXIYJC-UHFFFAOYSA-N
XLogP5.27
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.40
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyphenyl]azepine-2,3-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dimethyl 1-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]azepine-2,3-dicarboxylate
CID 168650253
dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]azepine-2,3-dicarboxylate
CID 168650235
dimethyl 1-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]azepine-2,3-dicarboxylate
CID 168650243
dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646060
dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646142
dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646289
dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650326
dimethyl 1-[2-methoxy-4-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168647421
dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650491
dimethyl 1-[2-(1-methylpiperidin-4-yl)oxy-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646349
dimethyl 1-(5-acetamido-2-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168650436
dimethyl 1-[5-chloro-2-(3-fluorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168649201

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyphenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyphenyl]azepine-2,3-dicarboxylate (CID 168650135) is dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyphenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyphenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyphenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(OC)ccc2Oc2c(F)cc(C(F)(F)F)cc2F)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyphenyl]azepine-2,3-dicarboxylate?
The InChIKey is FMHQPCXOBXIYJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5NO6/c1-33-14-7-8-19(36-21-16(25)10-13(11-17(21)26)24(27,28)29)18(12-14)30-9-5-4-6-15(22(31)34-2)20(30)23(32)35-3/h4-12H,1-3H3.
What are the key properties of dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyphenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyphenyl]azepine-2,3-dicarboxylate has a molecular weight of 511.40 g/mol, XLogP of 5.27, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyphenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).