ethyl (1E)-N-[4-(3-chloro-4-fluorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate

C23H16ClFN2O2 — CID 19101023

IUPACethyl (1E)-N-[4-(3-chloro-4-fluorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate
SMILESCCO/C=N/C1=C(C#N)C(c2ccc(F)c(Cl)c2)c2ccc3ccccc3c2O1
InChIInChI=1S/C23H16ClFN2O2/c1-2-28-13-27-23-18(12-26)21(15-8-10-20(25)19(24)11-15)17-9-7-14-5-3-4-6-16(14)22(17)29-23/h3-11,13,21H,2H2,1H3/b27-13+
InChIKeyBIDNZFNEGXAUNB-UVHMKAGCSA-N
MW406.84 g/mol
LogP5.96
Rot. Bonds4

About ethyl (1E)-N-[4-(3-chloro-4-fluorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate

ethyl (1E)-N-[4-(3-chloro-4-fluorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate (PubChem CID 19101023) has the molecular formula C23H16ClFN2O2 and a molecular weight of 406.84 g/mol. Its IUPAC name is ethyl (1E)-N-[4-(3-chloro-4-fluorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate.

Molecular Properties

Compound Nameethyl (1E)-N-[4-(3-chloro-4-fluorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate
PubChem CID19101023
Molecular FormulaC23H16ClFN2O2
Molecular Weight406.84 g/mol
Exact Mass406.09
IUPAC Nameethyl (1E)-N-[4-(3-chloro-4-fluorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate
SMILESCCO/C=N/C1=C(C#N)C(c2ccc(F)c(Cl)c2)c2ccc3ccccc3c2O1
InChIInChI=1S/C23H16ClFN2O2/c1-2-28-13-27-23-18(12-26)21(15-8-10-20(25)19(24)11-15)17-9-7-14-5-3-4-6-16(14)22(17)29-23/h3-11,13,21H,2H2,1H3/b27-13+
InChIKeyBIDNZFNEGXAUNB-UVHMKAGCSA-N
XLogP5.96
TPSA54.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.84
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1E)-N-[6-chloro-4-(4-chlorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate
CID 10884358
ethyl (1E)-N-[3-cyano-4-(4-fluorophenyl)-6-methyl-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate
CID 168859829
(4R)-2-amino-4-(3-bromo-4-fluorophenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 1379850
6-chloro-4-(4-chlorophenyl)-2-[(E)-(4-methoxyphenyl)methylideneamino]-4H-benzo[h]chromene-3-carbonitrile
CID 11812898
ethyl (1E)-N-[9-chloro-3-cyano-4-(4-methoxyphenyl)-5-oxo-4,6-dihydropyrano[3,2-c]quinolin-2-yl]methanimidate
CID 167529843
ethyl (1E)-N-[3-cyano-6-fluoro-4-(4-nitrophenyl)-4H-[1]benzothiolo[3,2-b]pyran-2-yl]methanimidate
CID 155927271
ethyl (1E)-N-[4-(4-chlorophenyl)-3-cyano-8-methyl-5-oxo-4,6-dihydropyrano[3,2-c]quinolin-2-yl]methanimidate
CID 165111952
2-chloro-4-phenyl-4H-benzo[h]chromene-3-carbonitrile
CID 155569436
(4S)-2-amino-4-(3-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 793791
2-amino-4-[3-(trifluoromethoxy)phenyl]-4H-benzo[h]chromene-3-carbonitrile
CID 19101000
2-[(E)-benzylideneamino]-4-(4-chlorophenyl)-4H-pyrano[3,2-h]quinoline-3-carbonitrile
CID 71577672
(4R)-2-amino-4-(4-methoxyphenyl)-4H-benzo[h]chromene-3-carbonitrile
CID 700282

Frequently Asked Questions

What is the IUPAC name of ethyl (1E)-N-[4-(3-chloro-4-fluorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate?
The IUPAC name of ethyl (1E)-N-[4-(3-chloro-4-fluorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate (CID 19101023) is ethyl (1E)-N-[4-(3-chloro-4-fluorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate.
What is the SMILES notation for ethyl (1E)-N-[4-(3-chloro-4-fluorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate?
The canonical SMILES for ethyl (1E)-N-[4-(3-chloro-4-fluorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate is CCO/C=N/C1=C(C#N)C(c2ccc(F)c(Cl)c2)c2ccc3ccccc3c2O1.
What is the InChIKey of ethyl (1E)-N-[4-(3-chloro-4-fluorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate?
The InChIKey is BIDNZFNEGXAUNB-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H16ClFN2O2/c1-2-28-13-27-23-18(12-26)21(15-8-10-20(25)19(24)11-15)17-9-7-14-5-3-4-6-16(14)22(17)29-23/h3-11,13,21H,2H2,1H3/b27-13+.
What are the key properties of ethyl (1E)-N-[4-(3-chloro-4-fluorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate?
ethyl (1E)-N-[4-(3-chloro-4-fluorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate has a molecular weight of 406.84 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1E)-N-[4-(3-chloro-4-fluorophenyl)-3-cyano-4H-benzo[h]chromen-2-yl]methanimidate is sourced from PubChem (CID 19101023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).