dimethyl 5-(2-amino-4-methoxycarbonylphenoxy)benzene-1,3-dicarboxylate

C18H17NO7 — CID 653314

IUPACdimethyl 5-(2-amino-4-methoxycarbonylphenoxy)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Oc2ccc(C(=O)OC)cc2N)cc(C(=O)OC)c1
InChIInChI=1S/C18H17NO7/c1-23-16(20)10-4-5-15(14(19)9-10)26-13-7-11(17(21)24-2)6-12(8-13)18(22)25-3/h4-9H,19H2,1-3H3
InChIKeyXPNBOEYBQIADSG-UHFFFAOYSA-N
MW359.33 g/mol
LogP2.42
Rot. Bonds5

About dimethyl 5-(2-amino-4-methoxycarbonylphenoxy)benzene-1,3-dicarboxylate

dimethyl 5-(2-amino-4-methoxycarbonylphenoxy)benzene-1,3-dicarboxylate (PubChem CID 653314) has the molecular formula C18H17NO7 and a molecular weight of 359.33 g/mol. Its IUPAC name is dimethyl 5-(2-amino-4-methoxycarbonylphenoxy)benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-(2-amino-4-methoxycarbonylphenoxy)benzene-1,3-dicarboxylate
PubChem CID653314
Molecular FormulaC18H17NO7
Molecular Weight359.33 g/mol
Exact Mass359.10
IUPAC Namedimethyl 5-(2-amino-4-methoxycarbonylphenoxy)benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(Oc2ccc(C(=O)OC)cc2N)cc(C(=O)OC)c1
InChIInChI=1S/C18H17NO7/c1-23-16(20)10-4-5-15(14(19)9-10)26-13-7-11(17(21)24-2)6-12(8-13)18(22)25-3/h4-9H,19H2,1-3H3
InChIKeyXPNBOEYBQIADSG-UHFFFAOYSA-N
XLogP2.42
TPSA114.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 5-(2-amino-4-methoxycarbonylphenoxy)benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-(2-amino-4-methoxycarbonylphenoxy)benzene-1,3-dicarboxylate (CID 653314) is dimethyl 5-(2-amino-4-methoxycarbonylphenoxy)benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-(2-amino-4-methoxycarbonylphenoxy)benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-(2-amino-4-methoxycarbonylphenoxy)benzene-1,3-dicarboxylate is COC(=O)c1cc(Oc2ccc(C(=O)OC)cc2N)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-(2-amino-4-methoxycarbonylphenoxy)benzene-1,3-dicarboxylate?
The InChIKey is XPNBOEYBQIADSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17NO7/c1-23-16(20)10-4-5-15(14(19)9-10)26-13-7-11(17(21)24-2)6-12(8-13)18(22)25-3/h4-9H,19H2,1-3H3.
What are the key properties of dimethyl 5-(2-amino-4-methoxycarbonylphenoxy)benzene-1,3-dicarboxylate?
dimethyl 5-(2-amino-4-methoxycarbonylphenoxy)benzene-1,3-dicarboxylate has a molecular weight of 359.33 g/mol, XLogP of 2.42, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-(2-amino-4-methoxycarbonylphenoxy)benzene-1,3-dicarboxylate is sourced from PubChem (CID 653314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).