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

C23H20ClNO5 — CID 168648163

IUPACdimethyl 1-[3-[(4-chlorophenoxy)methyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(COc3ccc(Cl)cc3)c2)C=CC=C1
InChIInChI=1S/C23H20ClNO5/c1-28-22(26)20-8-3-4-13-25(21(20)23(27)29-2)18-7-5-6-16(14-18)15-30-19-11-9-17(24)10-12-19/h3-14H,15H2,1-2H3
InChIKeyMHEVHNBDEDNBSL-UHFFFAOYSA-N
MW425.87 g/mol
LogP4.41
Rot. Bonds6

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

dimethyl 1-[3-[(4-chlorophenoxy)methyl]phenyl]azepine-2,3-dicarboxylate (PubChem CID 168648163) has the molecular formula C23H20ClNO5 and a molecular weight of 425.87 g/mol. Its IUPAC name is dimethyl 1-[3-[(4-chlorophenoxy)methyl]phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[3-[(4-chlorophenoxy)methyl]phenyl]azepine-2,3-dicarboxylate
PubChem CID168648163
Molecular FormulaC23H20ClNO5
Molecular Weight425.87 g/mol
Exact Mass425.10
IUPAC Namedimethyl 1-[3-[(4-chlorophenoxy)methyl]phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2cccc(COc3ccc(Cl)cc3)c2)C=CC=C1
InChIInChI=1S/C23H20ClNO5/c1-28-22(26)20-8-3-4-13-25(21(20)23(27)29-2)18-7-5-6-16(14-18)15-30-19-11-9-17(24)10-12-19/h3-14H,15H2,1-2H3
InChIKeyMHEVHNBDEDNBSL-UHFFFAOYSA-N
XLogP4.41
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.87
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-[4-[(3-fluorophenyl)methoxy]phenyl]azepine-2,3-dicarboxylate
CID 168648259
dimethyl 1-[3-[(4-chloropyrazol-1-yl)methyl]phenyl]azepine-2,3-dicarboxylate
CID 168648523
dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648284
dimethyl 1-[2-(4-chlorophenyl)benzotriazol-5-yl]azepine-2,3-dicarboxylate
CID 168647805
dimethyl 1-[3-(3-fluoro-4-methylphenyl)phenyl]azepine-2,3-dicarboxylate
CID 168647338
dimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate
CID 168647218
dimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate
CID 168648381
dimethyl 1-[5-chloro-2-(4-chlorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646289
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-[3-(4,5-dihydro-1H-imidazol-2-yl)phenyl]azepine-2,3-dicarboxylate
CID 168647030
dimethyl 1-[3-(2-methylpyrazolo[1,5-a]pyrimidin-7-yl)phenyl]azepine-2,3-dicarboxylate
CID 168649641
dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate
CID 168648591

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[3-[(4-chlorophenoxy)methyl]phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[3-[(4-chlorophenoxy)methyl]phenyl]azepine-2,3-dicarboxylate (CID 168648163) is dimethyl 1-[3-[(4-chlorophenoxy)methyl]phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[3-[(4-chlorophenoxy)methyl]phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[3-[(4-chlorophenoxy)methyl]phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2cccc(COc3ccc(Cl)cc3)c2)C=CC=C1.
What is the InChIKey of dimethyl 1-[3-[(4-chlorophenoxy)methyl]phenyl]azepine-2,3-dicarboxylate?
The InChIKey is MHEVHNBDEDNBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClNO5/c1-28-22(26)20-8-3-4-13-25(21(20)23(27)29-2)18-7-5-6-16(14-18)15-30-19-11-9-17(24)10-12-19/h3-14H,15H2,1-2H3.
What are the key properties of dimethyl 1-[3-[(4-chlorophenoxy)methyl]phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[3-[(4-chlorophenoxy)methyl]phenyl]azepine-2,3-dicarboxylate has a molecular weight of 425.87 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[3-[(4-chlorophenoxy)methyl]phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).