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

C26H18BrN3O6 — CID 137059951

IUPAC2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
SMILESCOc1ccc(-c2oc(N=Cc3cc([N+](=O)[O-])cc(Br)c3O)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H18BrN3O6/c1-34-19-7-3-15(4-8-19)23-21(13-28)26(36-25(23)16-5-9-20(35-2)10-6-16)29-14-17-11-18(30(32)33)12-22(27)24(17)31/h3-12,14,31H,1-2H3
InChIKeyRHOHLIWAPFXKOK-UHFFFAOYSA-N
MW548.35 g/mol
LogP6.63
Rot. Bonds7

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

2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile (PubChem CID 137059951) has the molecular formula C26H18BrN3O6 and a molecular weight of 548.35 g/mol. Its IUPAC name is 2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
PubChem CID137059951
Molecular FormulaC26H18BrN3O6
Molecular Weight548.35 g/mol
Exact Mass547.04
IUPAC Name2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
SMILESCOc1ccc(-c2oc(N=Cc3cc([N+](=O)[O-])cc(Br)c3O)c(C#N)c2-c2ccc(OC)cc2)cc1
InChIInChI=1S/C26H18BrN3O6/c1-34-19-7-3-15(4-8-19)23-21(13-28)26(36-25(23)16-5-9-20(35-2)10-6-16)29-14-17-11-18(30(32)33)12-22(27)24(17)31/h3-12,14,31H,1-2H3
InChIKeyRHOHLIWAPFXKOK-UHFFFAOYSA-N
XLogP6.63
TPSA131.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.35
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(5-bromo-2,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 3778168
2-[(3-bromo-2-hydroxy-5-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 137068725
2-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137059908
4,5-bis(4-methoxyphenyl)-2-[(6-nitro-1,3-benzodioxol-5-yl)methylideneamino]furan-3-carbonitrile
CID 1102195
4,5-bis(4-methoxyphenyl)-2-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]furan-3-carbonitrile
CID 21240132
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-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137059625
2-[[2-(4-methylphenyl)sulfanyl-5-nitrophenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 126122951
2-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137059839
2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 135509011
2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 137076581

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?
The IUPAC name of 2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile (CID 137059951) is 2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile.
What is the SMILES notation for 2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?
The canonical SMILES for 2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile is COc1ccc(-c2oc(N=Cc3cc([N+](=O)[O-])cc(Br)c3O)c(C#N)c2-c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?
The InChIKey is RHOHLIWAPFXKOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrN3O6/c1-34-19-7-3-15(4-8-19)23-21(13-28)26(36-25(23)16-5-9-20(35-2)10-6-16)29-14-17-11-18(30(32)33)12-22(27)24(17)31/h3-12,14,31H,1-2H3.
What are the key properties of 2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile?
2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile has a molecular weight of 548.35 g/mol, XLogP of 6.63, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2-hydroxy-5-nitrophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile is sourced from PubChem (CID 137059951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).