diethyl 3-methoxy-4-[methoxycarbonyl(naphthalen-1-ylmethyl)amino]cyclopenta-1,3-diene-1,2-dicarboxylate

C25H27NO7 — CID 135003336

IUPACdiethyl 3-methoxy-4-[methoxycarbonyl(naphthalen-1-ylmethyl)amino]cyclopenta-1,3-diene-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(OC)=C(N(Cc2cccc3ccccc23)C(=O)OC)C1
InChIInChI=1S/C25H27NO7/c1-5-32-23(27)19-14-20(22(30-3)21(19)24(28)33-6-2)26(25(29)31-4)15-17-12-9-11-16-10-7-8-13-18(16)17/h7-13H,5-6,14-15H2,1-4H3
InChIKeyZTGNWFTUTNSIET-UHFFFAOYSA-N
MW453.49 g/mol
LogP4.09
Rot. Bonds8

About diethyl 3-methoxy-4-[methoxycarbonyl(naphthalen-1-ylmethyl)amino]cyclopenta-1,3-diene-1,2-dicarboxylate

diethyl 3-methoxy-4-[methoxycarbonyl(naphthalen-1-ylmethyl)amino]cyclopenta-1,3-diene-1,2-dicarboxylate (PubChem CID 135003336) has the molecular formula C25H27NO7 and a molecular weight of 453.49 g/mol. Its IUPAC name is diethyl 3-methoxy-4-[methoxycarbonyl(naphthalen-1-ylmethyl)amino]cyclopenta-1,3-diene-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl 3-methoxy-4-[methoxycarbonyl(naphthalen-1-ylmethyl)amino]cyclopenta-1,3-diene-1,2-dicarboxylate
PubChem CID135003336
Molecular FormulaC25H27NO7
Molecular Weight453.49 g/mol
Exact Mass453.18
IUPAC Namediethyl 3-methoxy-4-[methoxycarbonyl(naphthalen-1-ylmethyl)amino]cyclopenta-1,3-diene-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)C(OC)=C(N(Cc2cccc3ccccc23)C(=O)OC)C1
InChIInChI=1S/C25H27NO7/c1-5-32-23(27)19-14-20(22(30-3)21(19)24(28)33-6-2)26(25(29)31-4)15-17-12-9-11-16-10-7-8-13-18(16)17/h7-13H,5-6,14-15H2,1-4H3
InChIKeyZTGNWFTUTNSIET-UHFFFAOYSA-N
XLogP4.09
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.49
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 3-methoxy-4-[methoxycarbonyl(naphthalen-1-ylmethyl)amino]cyclopenta-1,3-diene-1,2-dicarboxylate?
The IUPAC name of diethyl 3-methoxy-4-[methoxycarbonyl(naphthalen-1-ylmethyl)amino]cyclopenta-1,3-diene-1,2-dicarboxylate (CID 135003336) is diethyl 3-methoxy-4-[methoxycarbonyl(naphthalen-1-ylmethyl)amino]cyclopenta-1,3-diene-1,2-dicarboxylate.
What is the SMILES notation for diethyl 3-methoxy-4-[methoxycarbonyl(naphthalen-1-ylmethyl)amino]cyclopenta-1,3-diene-1,2-dicarboxylate?
The canonical SMILES for diethyl 3-methoxy-4-[methoxycarbonyl(naphthalen-1-ylmethyl)amino]cyclopenta-1,3-diene-1,2-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)C(OC)=C(N(Cc2cccc3ccccc23)C(=O)OC)C1.
What is the InChIKey of diethyl 3-methoxy-4-[methoxycarbonyl(naphthalen-1-ylmethyl)amino]cyclopenta-1,3-diene-1,2-dicarboxylate?
The InChIKey is ZTGNWFTUTNSIET-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO7/c1-5-32-23(27)19-14-20(22(30-3)21(19)24(28)33-6-2)26(25(29)31-4)15-17-12-9-11-16-10-7-8-13-18(16)17/h7-13H,5-6,14-15H2,1-4H3.
What are the key properties of diethyl 3-methoxy-4-[methoxycarbonyl(naphthalen-1-ylmethyl)amino]cyclopenta-1,3-diene-1,2-dicarboxylate?
diethyl 3-methoxy-4-[methoxycarbonyl(naphthalen-1-ylmethyl)amino]cyclopenta-1,3-diene-1,2-dicarboxylate has a molecular weight of 453.49 g/mol, XLogP of 4.09, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 3-methoxy-4-[methoxycarbonyl(naphthalen-1-ylmethyl)amino]cyclopenta-1,3-diene-1,2-dicarboxylate is sourced from PubChem (CID 135003336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).