[2-cyano-3-[(E)-ethoxymethylideneamino]-1-(4-methoxyphenyl)-1H-benzo[f]chromen-9-yl] acetate

C26H22N2O5 — CID 134873516

IUPAC[2-cyano-3-[(E)-ethoxymethylideneamino]-1-(4-methoxyphenyl)-1H-benzo[f]chromen-9-yl] acetate
SMILESCCO/C=N/C1=C(C#N)C(c2ccc(OC)cc2)c2c(ccc3ccc(OC(C)=O)cc23)O1
InChIInChI=1S/C26H22N2O5/c1-4-31-15-28-26-22(14-27)24(18-6-9-19(30-3)10-7-18)25-21-13-20(32-16(2)29)11-5-17(21)8-12-23(25)33-26/h5-13,15,24H,4H2,1-3H3/b28-15+
InChIKeyLPQDWSZWZXEMPY-RWPZCVJISA-N
MW442.47 g/mol
LogP5.10
Rot. Bonds6

About [2-cyano-3-[(E)-ethoxymethylideneamino]-1-(4-methoxyphenyl)-1H-benzo[f]chromen-9-yl] acetate

[2-cyano-3-[(E)-ethoxymethylideneamino]-1-(4-methoxyphenyl)-1H-benzo[f]chromen-9-yl] acetate (PubChem CID 134873516) has the molecular formula C26H22N2O5 and a molecular weight of 442.47 g/mol. Its IUPAC name is [2-cyano-3-[(E)-ethoxymethylideneamino]-1-(4-methoxyphenyl)-1H-benzo[f]chromen-9-yl] acetate.

Molecular Properties

Compound Name[2-cyano-3-[(E)-ethoxymethylideneamino]-1-(4-methoxyphenyl)-1H-benzo[f]chromen-9-yl] acetate
PubChem CID134873516
Molecular FormulaC26H22N2O5
Molecular Weight442.47 g/mol
Exact Mass442.15
IUPAC Name[2-cyano-3-[(E)-ethoxymethylideneamino]-1-(4-methoxyphenyl)-1H-benzo[f]chromen-9-yl] acetate
SMILESCCO/C=N/C1=C(C#N)C(c2ccc(OC)cc2)c2c(ccc3ccc(OC(C)=O)cc23)O1
InChIInChI=1S/C26H22N2O5/c1-4-31-15-28-26-22(14-27)24(18-6-9-19(30-3)10-7-18)25-21-13-20(32-16(2)29)11-5-17(21)8-12-23(25)33-26/h5-13,15,24H,4H2,1-3H3/b28-15+
InChIKeyLPQDWSZWZXEMPY-RWPZCVJISA-N
XLogP5.10
TPSA90.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.47
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-cyano-3-[(E)-ethoxymethylideneamino]-1-(4-methoxyphenyl)-1H-benzo[f]chromen-9-yl] acetate?
The IUPAC name of [2-cyano-3-[(E)-ethoxymethylideneamino]-1-(4-methoxyphenyl)-1H-benzo[f]chromen-9-yl] acetate (CID 134873516) is [2-cyano-3-[(E)-ethoxymethylideneamino]-1-(4-methoxyphenyl)-1H-benzo[f]chromen-9-yl] acetate.
What is the SMILES notation for [2-cyano-3-[(E)-ethoxymethylideneamino]-1-(4-methoxyphenyl)-1H-benzo[f]chromen-9-yl] acetate?
The canonical SMILES for [2-cyano-3-[(E)-ethoxymethylideneamino]-1-(4-methoxyphenyl)-1H-benzo[f]chromen-9-yl] acetate is CCO/C=N/C1=C(C#N)C(c2ccc(OC)cc2)c2c(ccc3ccc(OC(C)=O)cc23)O1.
What is the InChIKey of [2-cyano-3-[(E)-ethoxymethylideneamino]-1-(4-methoxyphenyl)-1H-benzo[f]chromen-9-yl] acetate?
The InChIKey is LPQDWSZWZXEMPY-RWPZCVJISA-N. The full InChI is InChI=1S/C26H22N2O5/c1-4-31-15-28-26-22(14-27)24(18-6-9-19(30-3)10-7-18)25-21-13-20(32-16(2)29)11-5-17(21)8-12-23(25)33-26/h5-13,15,24H,4H2,1-3H3/b28-15+.
What are the key properties of [2-cyano-3-[(E)-ethoxymethylideneamino]-1-(4-methoxyphenyl)-1H-benzo[f]chromen-9-yl] acetate?
[2-cyano-3-[(E)-ethoxymethylideneamino]-1-(4-methoxyphenyl)-1H-benzo[f]chromen-9-yl] acetate has a molecular weight of 442.47 g/mol, XLogP of 5.10, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyano-3-[(E)-ethoxymethylideneamino]-1-(4-methoxyphenyl)-1H-benzo[f]chromen-9-yl] acetate is sourced from PubChem (CID 134873516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).