dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate

C22H17Cl2NO5 — CID 168646289

IUPACdimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Cl)ccc2Oc2ccc(Cl)cc2)C=CC=C1
InChIInChI=1S/C22H17Cl2NO5/c1-28-21(26)17-5-3-4-12-25(20(17)22(27)29-2)18-13-15(24)8-11-19(18)30-16-9-6-14(23)7-10-16/h3-13H,1-2H3
InChIKeyREBSZOPGCVMRHV-UHFFFAOYSA-N
MW446.29 g/mol
LogP5.28
Rot. Bonds5

About dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate

dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168646289) has the molecular formula C22H17Cl2NO5 and a molecular weight of 446.29 g/mol. Its IUPAC name is dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate
PubChem CID168646289
Molecular FormulaC22H17Cl2NO5
Molecular Weight446.29 g/mol
Exact Mass445.05
IUPAC Namedimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cc(Cl)ccc2Oc2ccc(Cl)cc2)C=CC=C1
InChIInChI=1S/C22H17Cl2NO5/c1-28-21(26)17-5-3-4-12-25(20(17)22(27)29-2)18-13-15(24)8-11-19(18)30-16-9-6-14(23)7-10-16/h3-13H,1-2H3
InChIKeyREBSZOPGCVMRHV-UHFFFAOYSA-N
XLogP5.28
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.29
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-[5-chloro-2-(3-fluorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168649201
dimethyl 1-[4-(2,4-dichlorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648290
dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646142
dimethyl 1-(2,4,5-trimethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646719
dimethyl 1-(2-bromo-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646060
dimethyl 1-(2-chloro-4-fluoro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168650211
dimethyl 1-[2-(3-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168650035
dimethyl 1-(5-acetyl-2-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168647198
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-(5-acetamido-2-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168650436
dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449
[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid
CID 168648402

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate (CID 168646289) is dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cc(Cl)ccc2Oc2ccc(Cl)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is REBSZOPGCVMRHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17Cl2NO5/c1-28-21(26)17-5-3-4-12-25(20(17)22(27)29-2)18-13-15(24)8-11-19(18)30-16-9-6-14(23)7-10-16/h3-13H,1-2H3.
What are the key properties of dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 446.29 g/mol, XLogP of 5.28, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).