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

C18H18ClNO5 — CID 168646563

IUPACdimethyl 1-[3-(2-chloroethoxy)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(OCCCl)c2)C=CC=C1
InChIInChI=1S/C18H18ClNO5/c1-23-17(21)15-8-3-4-10-20(16(15)18(22)24-2)13-6-5-7-14(12-13)25-11-9-19/h3-8,10,12H,9,11H2,1-2H3
InChIKeyQQZFBZZGNWRQJG-UHFFFAOYSA-N
MW363.80 g/mol
LogP2.79
Rot. Bonds6

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

dimethyl 1-[3-(2-chloroethoxy)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168646563) has the molecular formula C18H18ClNO5 and a molecular weight of 363.80 g/mol. Its IUPAC name is dimethyl 1-[3-(2-chloroethoxy)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-(2-chloroethoxy)phenyl]azepine-2,3-dicarboxylate
PubChem CID168646563
Molecular FormulaC18H18ClNO5
Molecular Weight363.80 g/mol
Exact Mass363.09
IUPAC Namedimethyl 1-[3-(2-chloroethoxy)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(OCCCl)c2)C=CC=C1
InChIInChI=1S/C18H18ClNO5/c1-23-17(21)15-8-3-4-10-20(16(15)18(22)24-2)13-6-5-7-14(12-13)25-11-9-19/h3-8,10,12H,9,11H2,1-2H3
InChIKeyQQZFBZZGNWRQJG-UHFFFAOYSA-N
XLogP2.79
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 52.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648284
dimethyl 1-[3-(trifluoromethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168600978
dimethyl 1-[3-(2-methylimidazol-1-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647937
dimethyl 1-[3-(6-chloropyridazin-3-yl)oxyphenyl]azepine-2,3-dicarboxylate
CID 168648109
dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647338
dimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate
CID 168648381
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-[3-(cyclopropylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168646840
dimethyl 1-[3-(4-fluoro-3-methoxycarbonylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647957
dimethyl 1-(3-piperazin-1-ylphenyl)azepine-2,3-dicarboxylate
CID 168648293
dimethyl 1-(3-benzamidophenyl)azepine-2,3-dicarboxylate
CID 168646436
dimethyl 1-[3-(benzylcarbamoyl)phenyl]azepine-2,3-dicarboxylate
CID 168649080

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-(2-chloroethoxy)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-(2-chloroethoxy)phenyl]azepine-2,3-dicarboxylate (CID 168646563) is dimethyl 1-[3-(2-chloroethoxy)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-(2-chloroethoxy)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-(2-chloroethoxy)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(OCCCl)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[3-(2-chloroethoxy)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is QQZFBZZGNWRQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO5/c1-23-17(21)15-8-3-4-10-20(16(15)18(22)24-2)13-6-5-7-14(12-13)25-11-9-19/h3-8,10,12H,9,11H2,1-2H3.
What are the key properties of dimethyl 1-[3-(2-chloroethoxy)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-(2-chloroethoxy)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 363.80 g/mol, XLogP of 2.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-(2-chloroethoxy)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168646563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).