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

C24H18F5NO5 — CID 168650235

IUPACdimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C)cccc2Oc2c(F)cc(C(F)(F)F)cc2F)C=CC=C1
InChIInChI=1S/C24H18F5NO5/c1-13-7-6-9-18(35-21-16(25)11-14(12-17(21)26)24(27,28)29)19(13)30-10-5-4-8-15(22(31)33-2)20(30)23(32)34-3/h4-12H,1-3H3
InChIKeyXMNNHXPEEMUVPZ-UHFFFAOYSA-N
MW495.40 g/mol
LogP5.57
Rot. Bonds5

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

dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]azepine-2,3-dicarboxylate (PubChem CID 168650235) has the molecular formula C24H18F5NO5 and a molecular weight of 495.40 g/mol. Its IUPAC name is dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]azepine-2,3-dicarboxylate
PubChem CID168650235
Molecular FormulaC24H18F5NO5
Molecular Weight495.40 g/mol
Exact Mass495.11
IUPAC Namedimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C)cccc2Oc2c(F)cc(C(F)(F)F)cc2F)C=CC=C1
InChIInChI=1S/C24H18F5NO5/c1-13-7-6-9-18(35-21-16(25)11-14(12-17(21)26)24(27,28)29)19(13)30-10-5-4-8-15(22(31)33-2)20(30)23(32)34-3/h4-12H,1-3H3
InChIKeyXMNNHXPEEMUVPZ-UHFFFAOYSA-N
XLogP5.57
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.40
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-methoxyphenyl]azepine-2,3-dicarboxylate
CID 168650135
dimethyl 1-[5-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]phenyl]azepine-2,3-dicarboxylate
CID 168650253
dimethyl 1-[3-bromo-2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-5-fluorophenyl]azepine-2,3-dicarboxylate
CID 168650243
dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650491
dimethyl 1-[2-methyl-6-(methylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168649685
dimethyl 1-[2-bromo-5-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650326
2-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]isoindole-1,3-dione
CID 168519660
dimethyl 1-[2-bromo-3-(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168646235
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
2-[2,3-bis(methoxycarbonyl)azepin-1-yl]-5-fluorobenzoic acid
CID 168650664
dimethyl 1-(4-bromo-2,6-difluorophenyl)azepine-2,3-dicarboxylate
CID 168601215
dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647338

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]azepine-2,3-dicarboxylate (CID 168650235) is dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(C)cccc2Oc2c(F)cc(C(F)(F)F)cc2F)C=CC=C1.
What is the InChIKey of dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]azepine-2,3-dicarboxylate?
The InChIKey is XMNNHXPEEMUVPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18F5NO5/c1-13-7-6-9-18(35-21-16(25)11-14(12-17(21)26)24(27,28)29)19(13)30-10-5-4-8-15(22(31)33-2)20(30)23(32)34-3/h4-12H,1-3H3.
What are the key properties of dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]azepine-2,3-dicarboxylate has a molecular weight of 495.40 g/mol, XLogP of 5.57, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[2-[2,6-difluoro-4-(trifluoromethyl)phenoxy]-6-methylphenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).