ethyl N-[5-(4-bromophenyl)-3-cyano-4-phenylfuran-2-yl]methanimidate

C20H15BrN2O2 — CID 91322901

IUPACethyl N-[5-(4-bromophenyl)-3-cyano-4-phenylfuran-2-yl]methanimidate
SMILESCCOC=Nc1oc(-c2ccc(Br)cc2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C20H15BrN2O2/c1-2-24-13-23-20-17(12-22)18(14-6-4-3-5-7-14)19(25-20)15-8-10-16(21)11-9-15/h3-11,13H,2H2,1H3
InChIKeyHRPWODHJMMMAGP-UHFFFAOYSA-N
MW395.26 g/mol
LogP5.94
Rot. Bonds5

About ethyl N-[5-(4-bromophenyl)-3-cyano-4-phenylfuran-2-yl]methanimidate

ethyl N-[5-(4-bromophenyl)-3-cyano-4-phenylfuran-2-yl]methanimidate (PubChem CID 91322901) has the molecular formula C20H15BrN2O2 and a molecular weight of 395.26 g/mol. Its IUPAC name is ethyl N-[5-(4-bromophenyl)-3-cyano-4-phenylfuran-2-yl]methanimidate.

Molecular Properties

Compound Nameethyl N-[5-(4-bromophenyl)-3-cyano-4-phenylfuran-2-yl]methanimidate
PubChem CID91322901
Molecular FormulaC20H15BrN2O2
Molecular Weight395.26 g/mol
Exact Mass394.03
IUPAC Nameethyl N-[5-(4-bromophenyl)-3-cyano-4-phenylfuran-2-yl]methanimidate
SMILESCCOC=Nc1oc(-c2ccc(Br)cc2)c(-c2ccccc2)c1C#N
InChIInChI=1S/C20H15BrN2O2/c1-2-24-13-23-20-17(12-22)18(14-6-4-3-5-7-14)19(25-20)15-8-10-16(21)11-9-15/h3-11,13H,2H2,1H3
InChIKeyHRPWODHJMMMAGP-UHFFFAOYSA-N
XLogP5.94
TPSA58.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.26
LogP ≤ 55.94
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

2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 126149375
2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 126148077
2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 135800066
2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 137068725
4,5-bis(4-methoxyphenyl)-2-[(E)-[(E)-3-phenylprop-2-enylidene]amino]furan-3-carbonitrile
CID 21370735
2-[(2-hydroxy-5-methylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 137095660
2-[(E)-(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 135676096
2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 2645930
2-[(E)-(1-ethyl-2-methylindol-3-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 21379878
N-(4-chlorophenyl)-N'-(3-cyano-4,5-diphenylfuran-2-yl)methanimidamide
CID 172676960
2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 135509011
2-[[2-(cyanomethoxy)phenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126357508

Frequently Asked Questions

What is the IUPAC name of ethyl N-[5-(4-bromophenyl)-3-cyano-4-phenylfuran-2-yl]methanimidate?
The IUPAC name of ethyl N-[5-(4-bromophenyl)-3-cyano-4-phenylfuran-2-yl]methanimidate (CID 91322901) is ethyl N-[5-(4-bromophenyl)-3-cyano-4-phenylfuran-2-yl]methanimidate.
What is the SMILES notation for ethyl N-[5-(4-bromophenyl)-3-cyano-4-phenylfuran-2-yl]methanimidate?
The canonical SMILES for ethyl N-[5-(4-bromophenyl)-3-cyano-4-phenylfuran-2-yl]methanimidate is CCOC=Nc1oc(-c2ccc(Br)cc2)c(-c2ccccc2)c1C#N.
What is the InChIKey of ethyl N-[5-(4-bromophenyl)-3-cyano-4-phenylfuran-2-yl]methanimidate?
The InChIKey is HRPWODHJMMMAGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15BrN2O2/c1-2-24-13-23-20-17(12-22)18(14-6-4-3-5-7-14)19(25-20)15-8-10-16(21)11-9-15/h3-11,13H,2H2,1H3.
What are the key properties of ethyl N-[5-(4-bromophenyl)-3-cyano-4-phenylfuran-2-yl]methanimidate?
ethyl N-[5-(4-bromophenyl)-3-cyano-4-phenylfuran-2-yl]methanimidate has a molecular weight of 395.26 g/mol, XLogP of 5.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[5-(4-bromophenyl)-3-cyano-4-phenylfuran-2-yl]methanimidate is sourced from PubChem (CID 91322901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).