4,5-bis(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]furan-3-carbonitrile

C27H17BrN2O7 — CID 137068493

IUPAC4,5-bis(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]furan-3-carbonitrile
SMILESCOc1cc(C=Nc2oc(-c3ccc4c(c3)OCO4)c(-c3ccc4c(c3)OCO4)c2C#N)cc(Br)c1O
InChIInChI=1S/C27H17BrN2O7/c1-32-23-7-14(6-18(28)25(23)31)11-30-27-17(10-29)24(15-2-4-19-21(8-15)35-12-33-19)26(37-27)16-3-5-20-22(9-16)36-13-34-20/h2-9,11,31H,12-13H2,1H3
InChIKeyOPZTVGCBQGATNG-UHFFFAOYSA-N
MW561.34 g/mol
LogP6.17
Rot. Bonds5

About 4,5-bis(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]furan-3-carbonitrile

4,5-bis(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]furan-3-carbonitrile (PubChem CID 137068493) has the molecular formula C27H17BrN2O7 and a molecular weight of 561.34 g/mol. Its IUPAC name is 4,5-bis(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]furan-3-carbonitrile.

Molecular Properties

Compound Name4,5-bis(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]furan-3-carbonitrile
PubChem CID137068493
Molecular FormulaC27H17BrN2O7
Molecular Weight561.34 g/mol
Exact Mass560.02
IUPAC Name4,5-bis(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]furan-3-carbonitrile
SMILESCOc1cc(C=Nc2oc(-c3ccc4c(c3)OCO4)c(-c3ccc4c(c3)OCO4)c2C#N)cc(Br)c1O
InChIInChI=1S/C27H17BrN2O7/c1-32-23-7-14(6-18(28)25(23)31)11-30-27-17(10-29)24(15-2-4-19-21(8-15)35-12-33-19)26(37-27)16-3-5-20-22(9-16)36-13-34-20/h2-9,11,31H,12-13H2,1H3
InChIKeyOPZTVGCBQGATNG-UHFFFAOYSA-N
XLogP6.17
TPSA115.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.34
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137059625
2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137073142
2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 137068725
2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137059839
2-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126369539
2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 126148077
2-[4-(1,3-benzodioxol-5-yl)-1,3-thiazol-2-yl]-3-(3-bromo-4-hydroxy-5-methoxyphenyl)prop-2-enenitrile
CID 3789379
4,5-bis(4-methoxyphenyl)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]furan-3-carbonitrile
CID 1102195
2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126346783
2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 135509011

Frequently Asked Questions

What is the IUPAC name of 4,5-bis(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]furan-3-carbonitrile?
The IUPAC name of 4,5-bis(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]furan-3-carbonitrile (CID 137068493) is 4,5-bis(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]furan-3-carbonitrile.
What is the SMILES notation for 4,5-bis(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]furan-3-carbonitrile?
The canonical SMILES for 4,5-bis(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]furan-3-carbonitrile is COc1cc(C=Nc2oc(-c3ccc4c(c3)OCO4)c(-c3ccc4c(c3)OCO4)c2C#N)cc(Br)c1O.
What is the InChIKey of 4,5-bis(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]furan-3-carbonitrile?
The InChIKey is OPZTVGCBQGATNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17BrN2O7/c1-32-23-7-14(6-18(28)25(23)31)11-30-27-17(10-29)24(15-2-4-19-21(8-15)35-12-33-19)26(37-27)16-3-5-20-22(9-16)36-13-34-20/h2-9,11,31H,12-13H2,1H3.
What are the key properties of 4,5-bis(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]furan-3-carbonitrile?
4,5-bis(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]furan-3-carbonitrile has a molecular weight of 561.34 g/mol, XLogP of 6.17, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-bis(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]furan-3-carbonitrile is sourced from PubChem (CID 137068493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).