ethyl (6E)-7-(4-chlorophenyl)-6-(1-ethoxy-1-oxopropan-2-ylidene)-1,3,4-triphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate

C37H33ClN4O4 — CID 44551359

IUPACethyl (6E)-7-(4-chlorophenyl)-6-(1-ethoxy-1-oxopropan-2-ylidene)-1,3,4-triphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate
SMILESCCOC(=O)C1=CN(c2ccc(Cl)cc2)/C(=C(\C)C(=O)OCC)C12N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1
InChIInChI=1S/C37H33ClN4O4/c1-4-45-35(43)26(3)33-37(32(36(44)46-5-2)25-40(33)29-23-21-28(38)22-24-29)41(30-17-11-7-12-18-30)34(27-15-9-6-10-16-27)39-42(37)31-19-13-8-14-20-31/h6-25H,4-5H2,1-3H3/b33-26+
InChIKeyIHDKLHPKINZUFL-MHTZHOPKSA-N
MW633.15 g/mol
LogP7.53
Rot. Bonds8

About ethyl (6E)-7-(4-chlorophenyl)-6-(1-ethoxy-1-oxopropan-2-ylidene)-1,3,4-triphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate

ethyl (6E)-7-(4-chlorophenyl)-6-(1-ethoxy-1-oxopropan-2-ylidene)-1,3,4-triphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate (PubChem CID 44551359) has the molecular formula C37H33ClN4O4 and a molecular weight of 633.15 g/mol. Its IUPAC name is ethyl (6E)-7-(4-chlorophenyl)-6-(1-ethoxy-1-oxopropan-2-ylidene)-1,3,4-triphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate.

Molecular Properties

Compound Nameethyl (6E)-7-(4-chlorophenyl)-6-(1-ethoxy-1-oxopropan-2-ylidene)-1,3,4-triphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate
PubChem CID44551359
Molecular FormulaC37H33ClN4O4
Molecular Weight633.15 g/mol
Exact Mass632.22
IUPAC Nameethyl (6E)-7-(4-chlorophenyl)-6-(1-ethoxy-1-oxopropan-2-ylidene)-1,3,4-triphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate
SMILESCCOC(=O)C1=CN(c2ccc(Cl)cc2)/C(=C(\C)C(=O)OCC)C12N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1
InChIInChI=1S/C37H33ClN4O4/c1-4-45-35(43)26(3)33-37(32(36(44)46-5-2)25-40(33)29-23-21-28(38)22-24-29)41(30-17-11-7-12-18-30)34(27-15-9-6-10-16-27)39-42(37)31-19-13-8-14-20-31/h6-25H,4-5H2,1-3H3/b33-26+
InChIKeyIHDKLHPKINZUFL-MHTZHOPKSA-N
XLogP7.53
TPSA74.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.15
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (6E)-7-(4-chlorophenyl)-6-(1-ethoxy-1-oxopropan-2-ylidene)-1,3,4-triphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (6E)-7-(4-chlorophenyl)-6-(1-ethoxy-1-oxopropan-2-ylidene)-1,3,4-triphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate?
The IUPAC name of ethyl (6E)-7-(4-chlorophenyl)-6-(1-ethoxy-1-oxopropan-2-ylidene)-1,3,4-triphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate (CID 44551359) is ethyl (6E)-7-(4-chlorophenyl)-6-(1-ethoxy-1-oxopropan-2-ylidene)-1,3,4-triphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate.
What is the SMILES notation for ethyl (6E)-7-(4-chlorophenyl)-6-(1-ethoxy-1-oxopropan-2-ylidene)-1,3,4-triphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate?
The canonical SMILES for ethyl (6E)-7-(4-chlorophenyl)-6-(1-ethoxy-1-oxopropan-2-ylidene)-1,3,4-triphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate is CCOC(=O)C1=CN(c2ccc(Cl)cc2)/C(=C(\C)C(=O)OCC)C12N(c1ccccc1)N=C(c1ccccc1)N2c1ccccc1.
What is the InChIKey of ethyl (6E)-7-(4-chlorophenyl)-6-(1-ethoxy-1-oxopropan-2-ylidene)-1,3,4-triphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate?
The InChIKey is IHDKLHPKINZUFL-MHTZHOPKSA-N. The full InChI is InChI=1S/C37H33ClN4O4/c1-4-45-35(43)26(3)33-37(32(36(44)46-5-2)25-40(33)29-23-21-28(38)22-24-29)41(30-17-11-7-12-18-30)34(27-15-9-6-10-16-27)39-42(37)31-19-13-8-14-20-31/h6-25H,4-5H2,1-3H3/b33-26+.
What are the key properties of ethyl (6E)-7-(4-chlorophenyl)-6-(1-ethoxy-1-oxopropan-2-ylidene)-1,3,4-triphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate?
ethyl (6E)-7-(4-chlorophenyl)-6-(1-ethoxy-1-oxopropan-2-ylidene)-1,3,4-triphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate has a molecular weight of 633.15 g/mol, XLogP of 7.53, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6E)-7-(4-chlorophenyl)-6-(1-ethoxy-1-oxopropan-2-ylidene)-1,3,4-triphenyl-1,2,4,7-tetrazaspiro[4.4]nona-2,8-diene-9-carboxylate is sourced from PubChem (CID 44551359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).