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

C24H21NO7 — CID 168650147

IUPACdimethyl 1-[4-(2-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3ccccc3C(=O)OC)cc2)C=CC=C1
InChIInChI=1S/C24H21NO7/c1-29-22(26)18-8-4-5-10-20(18)32-17-13-11-16(12-14-17)25-15-7-6-9-19(23(27)30-2)21(25)24(28)31-3/h4-15H,1-3H3
InChIKeyICPFBNISNHHOEO-UHFFFAOYSA-N
MW435.43 g/mol
LogP3.76
Rot. Bonds6

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

dimethyl 1-[4-(2-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate (PubChem CID 168650147) has the molecular formula C24H21NO7 and a molecular weight of 435.43 g/mol. Its IUPAC name is dimethyl 1-[4-(2-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-[4-(2-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate
PubChem CID168650147
Molecular FormulaC24H21NO7
Molecular Weight435.43 g/mol
Exact Mass435.13
IUPAC Namedimethyl 1-[4-(2-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3ccccc3C(=O)OC)cc2)C=CC=C1
InChIInChI=1S/C24H21NO7/c1-29-22(26)18-8-4-5-10-20(18)32-17-13-11-16(12-14-17)25-15-7-6-9-19(23(27)30-2)21(25)24(28)31-3/h4-15H,1-3H3
InChIKeyICPFBNISNHHOEO-UHFFFAOYSA-N
XLogP3.76
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.43
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

dimethyl 1-[4-(2,4-dichlorophenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648290
dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate
CID 168648591
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-[4-[4-(trifluoromethoxy)phenyl]phenyl]azepine-2,3-dicarboxylate
CID 168649548
dimethyl 1-(4-chloro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168646114
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646272
dimethyl 1-(2-acetylphenyl)azepine-2,3-dicarboxylate
CID 168601435
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-[2-(3-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168650035
dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168601425

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-[4-(2-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-[4-(2-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate (CID 168650147) is dimethyl 1-[4-(2-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-[4-(2-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-[4-(2-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2ccc(Oc3ccccc3C(=O)OC)cc2)C=CC=C1.
What is the InChIKey of dimethyl 1-[4-(2-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate?
The InChIKey is ICPFBNISNHHOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21NO7/c1-29-22(26)18-8-4-5-10-20(18)32-17-13-11-16(12-14-17)25-15-7-6-9-19(23(27)30-2)21(25)24(28)31-3/h4-15H,1-3H3.
What are the key properties of dimethyl 1-[4-(2-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate?
dimethyl 1-[4-(2-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate has a molecular weight of 435.43 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-[4-(2-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).