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

C28H23IN2O3 — CID 126369539

IUPAC2-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
SMILESCOc1cc(C=Nc2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)cc(I)c1OC
InChIInChI=1S/C28H23IN2O3/c1-17-5-9-20(10-6-17)25-22(15-30)28(34-26(25)21-11-7-18(2)8-12-21)31-16-19-13-23(29)27(33-4)24(14-19)32-3/h5-14,16H,1-4H3
InChIKeyLRIXXTFGDXXDCJ-UHFFFAOYSA-N
MW562.41 g/mol
LogP7.47
Rot. Bonds6

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

2-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile (PubChem CID 126369539) has the molecular formula C28H23IN2O3 and a molecular weight of 562.41 g/mol. Its IUPAC name is 2-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile.

Molecular Properties

Compound Name2-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
PubChem CID126369539
Molecular FormulaC28H23IN2O3
Molecular Weight562.41 g/mol
Exact Mass562.08
IUPAC Name2-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
SMILESCOc1cc(C=Nc2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)cc(I)c1OC
InChIInChI=1S/C28H23IN2O3/c1-17-5-9-20(10-6-17)25-22(15-30)28(34-26(25)21-11-7-18(2)8-12-21)31-16-19-13-23(29)27(33-4)24(14-19)32-3/h5-14,16H,1-4H3
InChIKeyLRIXXTFGDXXDCJ-UHFFFAOYSA-N
XLogP7.47
TPSA67.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.41
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-iodophenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126370488
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-[(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137059839
2-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137059625
2-[[4-[(4-bromophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126346783
2-[(3,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 137149931
4,5-bis(4-methoxyphenyl)-2-[(E)-(2,4,5-trimethoxyphenyl)methylideneamino]furan-3-carbonitrile
CID 21240132
2-[[3-bromo-4-[(4-bromophenyl)methoxy]-5-methoxyphenyl]methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 126148077
2-[(3-chloro-5-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137073142
2-[(2-hydroxy-3,5-diiodophenyl)methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 137059908
4,5-bis(1,3-benzodioxol-5-yl)-2-[(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]furan-3-carbonitrile
CID 137068493

Frequently Asked Questions

What is the IUPAC name of 2-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
The IUPAC name of 2-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile (CID 126369539) is 2-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile.
What is the SMILES notation for 2-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
The canonical SMILES for 2-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile is COc1cc(C=Nc2oc(-c3ccc(C)cc3)c(-c3ccc(C)cc3)c2C#N)cc(I)c1OC.
What is the InChIKey of 2-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
The InChIKey is LRIXXTFGDXXDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23IN2O3/c1-17-5-9-20(10-6-17)25-22(15-30)28(34-26(25)21-11-7-18(2)8-12-21)31-16-19-13-23(29)27(33-4)24(14-19)32-3/h5-14,16H,1-4H3.
What are the key properties of 2-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile?
2-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile has a molecular weight of 562.41 g/mol, XLogP of 7.47, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-iodo-4,5-dimethoxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile is sourced from PubChem (CID 126369539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).