2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile

C25H17BrN2O3 — CID 137068725

IUPAC2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
SMILESCOc1cc(Br)c(O)c(C=Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c1
InChIInChI=1S/C25H17BrN2O3/c1-30-19-12-18(23(29)21(26)13-19)15-28-25-20(14-27)22(16-8-4-2-5-9-16)24(31-25)17-10-6-3-7-11-17/h2-13,15,29H,1H3
InChIKeyFFBNJFYMTMHCDE-UHFFFAOYSA-N
MW473.33 g/mol
LogP6.71
Rot. Bonds5

About 2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile

2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile (PubChem CID 137068725) has the molecular formula C25H17BrN2O3 and a molecular weight of 473.33 g/mol. Its IUPAC name is 2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
PubChem CID137068725
Molecular FormulaC25H17BrN2O3
Molecular Weight473.33 g/mol
Exact Mass472.04
IUPAC Name2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
SMILESCOc1cc(Br)c(O)c(C=Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c1
InChIInChI=1S/C25H17BrN2O3/c1-30-19-12-18(23(29)21(26)13-19)15-28-25-20(14-27)22(16-8-4-2-5-9-16)24(31-25)17-10-6-3-7-11-17/h2-13,15,29H,1H3
InChIKeyFFBNJFYMTMHCDE-UHFFFAOYSA-N
XLogP6.71
TPSA78.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.33
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 135800066
2-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 3778168
2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 135509011
2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137059951
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-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137059908
2-[(2-hydroxy-5-methylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 137095660
4,5-bis(4-methoxyphenyl)-2-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]furan-3-carbonitrile
CID 21240132
2-[(E)-(6-methoxy-2,3-diphenyl-1H-indol-5-yl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 10008182
2-[[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 126150184
4,5-bis(4-methoxyphenyl)-2-[(E)-[(E)-3-phenylprop-2-enylidene]amino]furan-3-carbonitrile
CID 21370735

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The IUPAC name of 2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile (CID 137068725) is 2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile.
What is the SMILES notation for 2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The canonical SMILES for 2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile is COc1cc(Br)c(O)c(C=Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)c1.
What is the InChIKey of 2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
The InChIKey is FFBNJFYMTMHCDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrN2O3/c1-30-19-12-18(23(29)21(26)13-19)15-28-25-20(14-27)22(16-8-4-2-5-9-16)24(31-25)17-10-6-3-7-11-17/h2-13,15,29H,1H3.
What are the key properties of 2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile?
2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile has a molecular weight of 473.33 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile is sourced from PubChem (CID 137068725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).