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

C26H20N2O3 — CID 137149931

IUPAC2-[(3,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
SMILESCc1ccc(-c2oc(N=Cc3ccc(O)c(O)c3)c(C#N)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H20N2O3/c1-16-3-8-19(9-4-16)24-21(14-27)26(28-15-18-7-12-22(29)23(30)13-18)31-25(24)20-10-5-17(2)6-11-20/h3-13,15,29-30H,1-2H3
InChIKeySGNDOYFXOQZXPO-UHFFFAOYSA-N
MW408.46 g/mol
LogP6.26
Rot. Bonds4

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

2-[(3,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile (PubChem CID 137149931) has the molecular formula C26H20N2O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 2-[(3,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile.

Molecular Properties

Compound Name2-[(3,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
PubChem CID137149931
Molecular FormulaC26H20N2O3
Molecular Weight408.46 g/mol
Exact Mass408.15
IUPAC Name2-[(3,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
SMILESCc1ccc(-c2oc(N=Cc3ccc(O)c(O)c3)c(C#N)c2-c2ccc(C)cc2)cc1
InChIInChI=1S/C26H20N2O3/c1-16-3-8-19(9-4-16)24-21(14-27)26(28-15-18-7-12-22(29)23(30)13-18)31-25(24)20-10-5-17(2)6-11-20/h3-13,15,29-30H,1-2H3
InChIKeySGNDOYFXOQZXPO-UHFFFAOYSA-N
XLogP6.26
TPSA89.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.46
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
The IUPAC name of 2-[(3,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile (CID 137149931) is 2-[(3,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile.
What is the SMILES notation for 2-[(3,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
The canonical SMILES for 2-[(3,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile is Cc1ccc(-c2oc(N=Cc3ccc(O)c(O)c3)c(C#N)c2-c2ccc(C)cc2)cc1.
What is the InChIKey of 2-[(3,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
The InChIKey is SGNDOYFXOQZXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O3/c1-16-3-8-19(9-4-16)24-21(14-27)26(28-15-18-7-12-22(29)23(30)13-18)31-25(24)20-10-5-17(2)6-11-20/h3-13,15,29-30H,1-2H3.
What are the key properties of 2-[(3,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
2-[(3,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile has a molecular weight of 408.46 g/mol, XLogP of 6.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile is sourced from PubChem (CID 137149931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).