ethyl (1E)-N-[8-bromo-2-cyano-1-(4-methoxyphenyl)-1H-benzo[f]chromen-3-yl]methanimidate

C24H19BrN2O3 — CID 10928686

IUPACethyl (1E)-N-[8-bromo-2-cyano-1-(4-methoxyphenyl)-1H-benzo[f]chromen-3-yl]methanimidate
SMILESCCO/C=N/C1=C(C#N)C(c2ccc(OC)cc2)c2c(ccc3cc(Br)ccc23)O1
InChIInChI=1S/C24H19BrN2O3/c1-3-29-14-27-24-20(13-26)22(15-4-8-18(28-2)9-5-15)23-19-10-7-17(25)12-16(19)6-11-21(23)30-24/h4-12,14,22H,3H2,1-2H3/b27-14+
InChIKeyPKLCFSTZJNRXKE-MZJWZYIUSA-N
MW463.33 g/mol
LogP5.94
Rot. Bonds5

About ethyl (1E)-N-[8-bromo-2-cyano-1-(4-methoxyphenyl)-1H-benzo[f]chromen-3-yl]methanimidate

ethyl (1E)-N-[8-bromo-2-cyano-1-(4-methoxyphenyl)-1H-benzo[f]chromen-3-yl]methanimidate (PubChem CID 10928686) has the molecular formula C24H19BrN2O3 and a molecular weight of 463.33 g/mol. Its IUPAC name is ethyl (1E)-N-[8-bromo-2-cyano-1-(4-methoxyphenyl)-1H-benzo[f]chromen-3-yl]methanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-[8-bromo-2-cyano-1-(4-methoxyphenyl)-1H-benzo[f]chromen-3-yl]methanimidate
PubChem CID10928686
Molecular FormulaC24H19BrN2O3
Molecular Weight463.33 g/mol
Exact Mass462.06
IUPAC Nameethyl (1E)-N-[8-bromo-2-cyano-1-(4-methoxyphenyl)-1H-benzo[f]chromen-3-yl]methanimidate
SMILESCCO/C=N/C1=C(C#N)C(c2ccc(OC)cc2)c2c(ccc3cc(Br)ccc23)O1
InChIInChI=1S/C24H19BrN2O3/c1-3-29-14-27-24-20(13-26)22(15-4-8-18(28-2)9-5-15)23-19-10-7-17(25)12-16(19)6-11-21(23)30-24/h4-12,14,22H,3H2,1-2H3/b27-14+
InChIKeyPKLCFSTZJNRXKE-MZJWZYIUSA-N
XLogP5.94
TPSA63.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.33
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (1E)-N-[8-bromo-2-cyano-1-(4-methoxyphenyl)-1H-benzo[f]chromen-3-yl]methanimidate with MolForge

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Related Compounds

[2-cyano-3-[(E)-ethoxymethylideneamino]-1-(4-methoxyphenyl)-1H-benzo[f]chromen-9-yl] acetate
CID 134873516
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
3-[(4-methylpiperazin-1-yl)methylideneamino]-1-phenyl-1H-benzo[f]chromene-2-carbonitrile
CID 3604845
ethyl (1E)-N-[6-chloro-4-(4-chlorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate
CID 10884358
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
ethyl N-(3-cyano-9-methoxy-4-thiophen-2-yl-5,6-dihydro-4H-benzo[h]chromen-2-yl)methanimidate
CID 54360620
(4R)-7-hydroxy-4-(4-methoxyphenyl)-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile
CID 2035447
(1S)-3-amino-1-(3-bromophenyl)-1H-benzo[f]chromene-2-carbonitrile
CID 6989223
ethyl (1E)-N-[3-cyano-4-(4-fluorophenyl)-6-methyl-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate
CID 168859829
2-amino-4-(4-bromophenyl)-8-methoxy-5-oxo-4H-pyrano[3,2-c]chromene-3-carbonitrile
CID 146595442

Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-[8-bromo-2-cyano-1-(4-methoxyphenyl)-1H-benzo[f]chromen-3-yl]methanimidate?
The IUPAC name of ethyl (1E)-N-[8-bromo-2-cyano-1-(4-methoxyphenyl)-1H-benzo[f]chromen-3-yl]methanimidate (CID 10928686) is ethyl (1E)-N-[8-bromo-2-cyano-1-(4-methoxyphenyl)-1H-benzo[f]chromen-3-yl]methanimidate.
What is the SMILES notation for ethyl (1E)-N-[8-bromo-2-cyano-1-(4-methoxyphenyl)-1H-benzo[f]chromen-3-yl]methanimidate?
The canonical SMILES for ethyl (1E)-N-[8-bromo-2-cyano-1-(4-methoxyphenyl)-1H-benzo[f]chromen-3-yl]methanimidate is CCO/C=N/C1=C(C#N)C(c2ccc(OC)cc2)c2c(ccc3cc(Br)ccc23)O1.
What is the InChIKey of ethyl (1E)-N-[8-bromo-2-cyano-1-(4-methoxyphenyl)-1H-benzo[f]chromen-3-yl]methanimidate?
The InChIKey is PKLCFSTZJNRXKE-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H19BrN2O3/c1-3-29-14-27-24-20(13-26)22(15-4-8-18(28-2)9-5-15)23-19-10-7-17(25)12-16(19)6-11-21(23)30-24/h4-12,14,22H,3H2,1-2H3/b27-14+.
What are the key properties of ethyl (1E)-N-[8-bromo-2-cyano-1-(4-methoxyphenyl)-1H-benzo[f]chromen-3-yl]methanimidate?
ethyl (1E)-N-[8-bromo-2-cyano-1-(4-methoxyphenyl)-1H-benzo[f]chromen-3-yl]methanimidate has a molecular weight of 463.33 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-[8-bromo-2-cyano-1-(4-methoxyphenyl)-1H-benzo[f]chromen-3-yl]methanimidate is sourced from PubChem (CID 10928686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).