[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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Related Compounds

ethyl (1E)-N-[8-bromo-2-cyano-1-(4-methoxyphenyl)-1H-benzo[f]chromen-3-yl]methanimidate
CID 10928686
ethyl (1E)-N-[9-chloro-3-cyano-4-(4-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinolin-2-yl]methanimidate
CID 167529843
3-[(E)-(4-methoxyphenyl)methylideneamino]-1-(4-nitrophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 167529808
ethyl (1E)-N-[6-chloro-4-(4-chlorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate
CID 10884358
ethyl 2-(chloromethyl)-5-cyano-6-[(E)-ethoxymethylideneamino]-4-phenyl-4H-pyran-3-carboxylate
CID 102552216
ethyl (1E)-N-[4-(4-chlorophenyl)-3-cyano-8-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinolin-2-yl]methanimidate
CID 165111952
ethyl (1E)-N-[4-(3-chloro-4-fluorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate
CID 19101023
[2-amino-3-cyano-4-(4-ethoxyphenyl)-4H-chromen-7-yl] 4-methoxybenzoate
CID 19125662
3-[(4-methylpiperazin-1-yl)methylideneamino]-1-phenyl-1H-benzo[f]chromene-2-carbonitrile
CID 3604845
(4R)-7-hydroxy-4-(4-methoxyphenyl)-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile
CID 2035447
ethyl (1E)-N-[3-cyano-4-(4-fluorophenyl)-6-methyl-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate
CID 168859829
ethyl 6-amino-5-cyano-4-[4-(4-methoxybenzoyl)oxyphenyl]-2-methyl-4H-pyran-3-carboxylate
CID 169391798

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).