dimethyl 1-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate

C24H20F3NO6 — CID 168648536

IUPACdimethyl 1-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OCC(F)(F)F)cc(Oc3ccccc3)c2)C=CC=C1
InChIInChI=1S/C24H20F3NO6/c1-31-22(29)20-10-6-7-11-28(21(20)23(30)32-2)16-12-18(33-15-24(25,26)27)14-19(13-16)34-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3
InChIKeyBIDGENJJTJDJOH-UHFFFAOYSA-N
MW475.42 g/mol
LogP4.91
Rot. Bonds7

About dimethyl 1-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648536) has the molecular formula C24H20F3NO6 and a molecular weight of 475.42 g/mol. Its IUPAC name is dimethyl 1-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate
PubChem CID168648536
Molecular FormulaC24H20F3NO6
Molecular Weight475.42 g/mol
Exact Mass475.12
IUPAC Namedimethyl 1-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(OCC(F)(F)F)cc(Oc3ccccc3)c2)C=CC=C1
InChIInChI=1S/C24H20F3NO6/c1-31-22(29)20-10-6-7-11-28(21(20)23(30)32-2)16-12-18(33-15-24(25,26)27)14-19(13-16)34-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3
InChIKeyBIDGENJJTJDJOH-UHFFFAOYSA-N
XLogP4.91
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.42
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

dimethyl 1-[3-nitro-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168649408
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-[3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168650491
dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648284
dimethyl 1-(3,5-difluorophenyl)azepine-2,3-dicarboxylate
CID 168650547
dimethyl 1-[3-(2-chloroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646563
dimethyl 1-[4-(dimethylamino)-3,5-bis(trifluoromethyl)phenyl]azepine-2,3-dicarboxylate
CID 168649692
dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate
CID 168649548
dimethyl 1-[4-(2-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168650147
dimethyl 1-[4-[(3-fluorophenyl)methoxy]phenyl]azepine-2,3-dicarboxylate
CID 168648259
dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646272
4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-3-(trifluoromethyl)benzoic acid
CID 168646387

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate (CID 168648536) is dimethyl 1-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(OCC(F)(F)F)cc(Oc3ccccc3)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is BIDGENJJTJDJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F3NO6/c1-31-22(29)20-10-6-7-11-28(21(20)23(30)32-2)16-12-18(33-15-24(25,26)27)14-19(13-16)34-17-8-4-3-5-9-17/h3-14H,15H2,1-2H3.
What are the key properties of dimethyl 1-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 475.42 g/mol, XLogP of 4.91, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-phenoxy-5-(2,2,2-trifluoroethoxy)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).