dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate

C21H25NO5 — CID 168648591

IUPACdimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate
SMILESCCC(CC)Oc1ccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)cc1
InChIInChI=1S/C21H25NO5/c1-5-16(6-2)27-17-12-10-15(11-13-17)22-14-8-7-9-18(20(23)25-3)19(22)21(24)26-4/h7-14,16H,5-6H2,1-4H3
InChIKeyLBCIDHQRIAINKX-UHFFFAOYSA-N
MW371.43 g/mol
LogP3.74
Rot. Bonds7

About dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate (PubChem CID 168648591) has the molecular formula C21H25NO5 and a molecular weight of 371.43 g/mol. Its IUPAC name is dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate
PubChem CID168648591
Molecular FormulaC21H25NO5
Molecular Weight371.43 g/mol
Exact Mass371.17
IUPAC Namedimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate
SMILESCCC(CC)Oc1ccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)cc1
InChIInChI=1S/C21H25NO5/c1-5-16(6-2)27-17-12-10-15(11-13-17)22-14-8-7-9-18(20(23)25-3)19(22)21(24)26-4/h7-14,16H,5-6H2,1-4H3
InChIKeyLBCIDHQRIAINKX-UHFFFAOYSA-N
XLogP3.74
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-[4-[2-(dimethylamino)ethoxy]phenyl]azepine-2,3-dicarboxylate
CID 168648381
dimethyl 1-[4-(1,1,2,2-tetrafluoroethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168646272
dimethyl 1-(4-carbonochloridoylphenyl)azepine-2,3-dicarboxylate
CID 168649546
dimethyl 1-[4-(2-methoxycarbonylphenoxy)phenyl]azepine-2,3-dicarboxylate
CID 168650147
4-[4-[2,3-bis(methoxycarbonyl)azepin-1-yl]phenyl]-3-methyl-4-oxobutanoic acid
CID 168646147
dimethyl 1-(4-sulfamoylphenyl)azepine-2,3-dicarboxylate
CID 168601425
dimethyl 1-[4-(pentanoylamino)phenyl]azepine-2,3-dicarboxylate
CID 168647513
dimethyl 1-[4-[(3-fluorophenyl)methoxy]phenyl]azepine-2,3-dicarboxylate
CID 168648259
dimethyl 1-[3-(difluoromethoxy)-4-methoxyphenyl]azepine-2,3-dicarboxylate
CID 168649844
dimethyl 1-(3-bromo-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650470
dimethyl 1-[3-(methoxymethoxy)phenyl]azepine-2,3-dicarboxylate
CID 168648284
dimethyl 1-[3-chloro-4-(diethylamino)phenyl]azepine-2,3-dicarboxylate
CID 168647218

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate (CID 168648591) is dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate is CCC(CC)Oc1ccc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)cc1.
What is the InChIKey of dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate?
The InChIKey is LBCIDHQRIAINKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO5/c1-5-16(6-2)27-17-12-10-15(11-13-17)22-14-8-7-9-18(20(23)25-3)19(22)21(24)26-4/h7-14,16H,5-6H2,1-4H3.
What are the key properties of dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate has a molecular weight of 371.43 g/mol, XLogP of 3.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(4-pentan-3-yloxyphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168648591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).