dimethyl 1-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)azepine-2,3-dicarboxylate

C18H17Cl2NO5 — CID 168650524

IUPACdimethyl 1-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)azepine-2,3-dicarboxylate
SMILESCCc1c(Cl)cc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)c(O)c1Cl
InChIInChI=1S/C18H17Cl2NO5/c1-4-10-12(19)9-13(16(22)14(10)20)21-8-6-5-7-11(17(23)25-2)15(21)18(24)26-3/h5-9,22H,4H2,1-3H3
InChIKeyUDJLSCDODDGNED-UHFFFAOYSA-N
MW398.24 g/mol
LogP3.75
Rot. Bonds4

About dimethyl 1-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)azepine-2,3-dicarboxylate

dimethyl 1-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)azepine-2,3-dicarboxylate (PubChem CID 168650524) has the molecular formula C18H17Cl2NO5 and a molecular weight of 398.24 g/mol. Its IUPAC name is dimethyl 1-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)azepine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)azepine-2,3-dicarboxylate
PubChem CID168650524
Molecular FormulaC18H17Cl2NO5
Molecular Weight398.24 g/mol
Exact Mass397.05
IUPAC Namedimethyl 1-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)azepine-2,3-dicarboxylate
SMILESCCc1c(Cl)cc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)c(O)c1Cl
InChIInChI=1S/C18H17Cl2NO5/c1-4-10-12(19)9-13(16(22)14(10)20)21-8-6-5-7-11(17(23)25-2)15(21)18(24)26-3/h5-9,22H,4H2,1-3H3
InChIKeyUDJLSCDODDGNED-UHFFFAOYSA-N
XLogP3.75
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.24
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 1-(2,3,4-trichlorophenyl)azepine-2,3-dicarboxylate
CID 168646449
dimethyl 1-(2-chloro-5-hydroxy-4-methylphenyl)azepine-2,3-dicarboxylate
CID 168650561
[5-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,4-dichlorophenyl]boronic acid
CID 168648402
4-[2,3-bis(methoxycarbonyl)azepin-1-yl]-2,5-dichlorobenzenesulfonic acid
CID 168650390
dimethyl 1-(2-hydroxyphenyl)azepine-2,3-dicarboxylate
CID 168600958
dimethyl 1-[4,5-dichloro-2-(2-methylpropylamino)phenyl]azepine-2,3-dicarboxylate
CID 168647070
dimethyl 1-(5-chloro-2-hydroxy-4-nitrophenyl)azepine-2,3-dicarboxylate
CID 168650419
dimethyl 1-(2-chloro-5-methoxyphenyl)azepine-2,3-dicarboxylate
CID 168646142
dimethyl 1-(3-chloro-2-ethoxyphenyl)azepine-2,3-dicarboxylate
CID 168646984
dimethyl 1-(4-bromo-2,3-dichlorophenyl)azepine-2,3-dicarboxylate
CID 168646146
dimethyl 1-(2,6-dichloro-4-iodophenyl)azepine-2,3-dicarboxylate
CID 168650228
dimethyl 1-(2-chloro-4-fluoro-3-methoxycarbonylphenyl)azepine-2,3-dicarboxylate
CID 168650211

Frequently Asked Questions

What is the IUPAC name of dimethyl 1-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)azepine-2,3-dicarboxylate?
The IUPAC name of dimethyl 1-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)azepine-2,3-dicarboxylate (CID 168650524) is dimethyl 1-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)azepine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 1-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)azepine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 1-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)azepine-2,3-dicarboxylate is CCc1c(Cl)cc(N2C=CC=CC(C(=O)OC)=C2C(=O)OC)c(O)c1Cl.
What is the InChIKey of dimethyl 1-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)azepine-2,3-dicarboxylate?
The InChIKey is UDJLSCDODDGNED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2NO5/c1-4-10-12(19)9-13(16(22)14(10)20)21-8-6-5-7-11(17(23)25-2)15(21)18(24)26-3/h5-9,22H,4H2,1-3H3.
What are the key properties of dimethyl 1-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)azepine-2,3-dicarboxylate?
dimethyl 1-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)azepine-2,3-dicarboxylate has a molecular weight of 398.24 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1-(3,5-dichloro-4-ethyl-2-hydroxyphenyl)azepine-2,3-dicarboxylate is sourced from PubChem (CID 168650524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).