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

C22H17Cl2NO5 — CID 168648290

IUPACdimethyl 1-[4-(2,4-dichlorophenoxy)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3ccc(Cl)cc3Cl)cc2)C=CC=C1
InChIInChI=1S/C22H17Cl2NO5/c1-28-21(26)17-5-3-4-12-25(20(17)22(27)29-2)15-7-9-16(10-8-15)30-19-11-6-14(23)13-18(19)24/h3-13H,1-2H3
InChIKeyNNDMJGDNNNIUBT-UHFFFAOYSA-N
MW446.29 g/mol
LogP5.28
Rot. Bonds5

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

dimethyl 1-[4-(2,4-dichlorophenoxy)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648290) has the molecular formula C22H17Cl2NO5 and a molecular weight of 446.29 g/mol. Its IUPAC name is dimethyl 1-[4-(2,4-dichlorophenoxy)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-(2,4-dichlorophenoxy)phenyl]azepine-2,3-dicarboxylate
PubChem CID168648290
Molecular FormulaC22H17Cl2NO5
Molecular Weight446.29 g/mol
Exact Mass445.05
IUPAC Namedimethyl 1-[4-(2,4-dichlorophenoxy)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3ccc(Cl)cc3Cl)cc2)C=CC=C1
InChIInChI=1S/C22H17Cl2NO5/c1-28-21(26)17-5-3-4-12-25(20(17)22(27)29-2)15-7-9-16(10-8-15)30-19-11-6-14(23)13-18(19)24/h3-13H,1-2H3
InChIKeyNNDMJGDNNNIUBT-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

Analyze dimethyl 1-[4-(2,4-dichlorophenoxy)phenyl]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-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646289
dimethyl 1-[4-(2-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168650147
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-[5-chloro-2-(3-fluorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168649201
dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646142
dimethyl 1-(3-iodo-4-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646117
dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate
CID 168649548
dimethyl 1-[4-[(3-chlorobenzoyl)amino]phenyl]azepine-2,3-dicarboxylate
CID 168648983
methyl 4-(2,4-dichlorophenoxy)benzoate
CID 28911715
dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate
CID 168648591
dimethyl 1-(4-chloro-3-propan-2-yloxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646843

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-(2,4-dichlorophenoxy)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-(2,4-dichlorophenoxy)phenyl]azepine-2,3-dicarboxylate (CID 168648290) is dimethyl 1-[4-(2,4-dichlorophenoxy)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-(2,4-dichlorophenoxy)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-(2,4-dichlorophenoxy)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3ccc(Cl)cc3Cl)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-(2,4-dichlorophenoxy)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is NNDMJGDNNNIUBT-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)15-7-9-16(10-8-15)30-19-11-6-14(23)13-18(19)24/h3-13H,1-2H3.
What are the key properties of dimethyl 1-[4-(2,4-dichlorophenoxy)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-(2,4-dichlorophenoxy)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-[4-(2,4-dichlorophenoxy)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).