2-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile

C26H19BrN2O5 — CID 3778168

IUPAC2-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
SMILESCOc1ccc(-c2oc(N=Cc3cc(Br)c(O)cc3O)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H19BrN2O5/c1-32-18-7-3-15(4-8-18)24-20(13-28)26(29-14-17-11-21(27)23(31)12-22(17)30)34-25(24)16-5-9-19(33-2)10-6-16/h3-12,14,30-31H,1-2H3
InChIKeySUAPBAXSENGBOZ-UHFFFAOYSA-N
MW519.35 g/mol
LogP6.43
Rot. Bonds6

About 2-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile

2-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile (PubChem CID 3778168) has the molecular formula C26H19BrN2O5 and a molecular weight of 519.35 g/mol. Its IUPAC name is 2-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile.

Molecular Properties

Compound Name2-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
PubChem CID3778168
Molecular FormulaC26H19BrN2O5
Molecular Weight519.35 g/mol
Exact Mass518.05
IUPAC Name2-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
SMILESCOc1ccc(-c2oc(N=Cc3cc(Br)c(O)cc3O)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H19BrN2O5/c1-32-18-7-3-15(4-8-18)24-20(13-28)26(29-14-17-11-21(27)23(31)12-22(17)30)34-25(24)16-5-9-19(33-2)10-6-16/h3-12,14,30-31H,1-2H3
InChIKeySUAPBAXSENGBOZ-UHFFFAOYSA-N
XLogP6.43
TPSA108.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.35
LogP ≤ 56.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 137068725
2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137059951
4,5-bis(4-methoxyphenyl)-2-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]furan-3-carbonitrile
CID 21240132
2-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137059908
2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137059625
2-[[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 126150184
2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 135800066
2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137073142
2-[(2-hydroxy-5-methylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 137095660
2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137059839
4,5-bis(4-methoxyphenyl)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]furan-3-carbonitrile
CID 1102195
2-[[4-(diethylamino)phenyl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 23795745

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?
The IUPAC name of 2-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile (CID 3778168) is 2-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile.
What is the SMILES notation for 2-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?
The canonical SMILES for 2-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile is COc1ccc(-c2oc(N=Cc3cc(Br)c(O)cc3O)c(C#N)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?
The InChIKey is SUAPBAXSENGBOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN2O5/c1-32-18-7-3-15(4-8-18)24-20(13-28)26(29-14-17-11-21(27)23(31)12-22(17)30)34-25(24)16-5-9-19(33-2)10-6-16/h3-12,14,30-31H,1-2H3.
What are the key properties of 2-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?
2-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile has a molecular weight of 519.35 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile is sourced from PubChem (CID 3778168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).