dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate

C23H18F3NO5 — CID 168649548

IUPACdimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C=CC=C1
InChIInChI=1S/C23H18F3NO5/c1-30-21(28)19-5-3-4-14-27(20(19)22(29)31-2)17-10-6-15(7-11-17)16-8-12-18(13-9-16)32-23(24,25)26/h3-14H,1-2H3
InChIKeyWGIJUSIXWSFUOO-UHFFFAOYSA-N
MW445.39 g/mol
LogP4.74
Rot. Bonds5

About dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168649548) has the molecular formula C23H18F3NO5 and a molecular weight of 445.39 g/mol. Its IUPAC name is dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate
PubChem CID168649548
Molecular FormulaC23H18F3NO5
Molecular Weight445.39 g/mol
Exact Mass445.11
IUPAC Namedimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C=CC=C1
InChIInChI=1S/C23H18F3NO5/c1-30-21(28)19-5-3-4-14-27(20(19)22(29)31-2)17-10-6-15(7-11-17)16-8-12-18(13-9-16)32-23(24,25)26/h3-14H,1-2H3
InChIKeyWGIJUSIXWSFUOO-UHFFFAOYSA-N
XLogP4.74
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.39
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate (CID 168649548) is dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(-c3ccc(OC(F)(F)F)cc3)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is WGIJUSIXWSFUOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F3NO5/c1-30-21(28)19-5-3-4-14-27(20(19)22(29)31-2)17-10-6-15(7-11-17)16-8-12-18(13-9-16)32-23(24,25)26/h3-14H,1-2H3.
What are the key properties of dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 445.39 g/mol, XLogP of 4.74, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168649548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).