methyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate

C32H24N2O4 — CID 126349774

IUPACmethyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(C=Nc3oc(-c4ccc(C)cc4)c(-c4ccc(C)cc4)c3C#N)o2)c1
InChIInChI=1S/C32H24N2O4/c1-20-7-11-22(12-8-20)29-27(18-33)31(38-30(29)23-13-9-21(2)10-14-23)34-19-26-15-16-28(37-26)24-5-4-6-25(17-24)32(35)36-3/h4-17,19H,1-3H3
InChIKeyFJDGTSLUGADOIT-UHFFFAOYSA-N
MW500.55 g/mol
LogP7.90
Rot. Bonds6

About methyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate

methyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate (PubChem CID 126349774) has the molecular formula C32H24N2O4 and a molecular weight of 500.55 g/mol. Its IUPAC name is methyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate
PubChem CID126349774
Molecular FormulaC32H24N2O4
Molecular Weight500.55 g/mol
Exact Mass500.17
IUPAC Namemethyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(C=Nc3oc(-c4ccc(C)cc4)c(-c4ccc(C)cc4)c3C#N)o2)c1
InChIInChI=1S/C32H24N2O4/c1-20-7-11-22(12-8-20)29-27(18-33)31(38-30(29)23-13-9-21(2)10-14-23)34-19-26-15-16-28(37-26)24-5-4-6-25(17-24)32(35)36-3/h4-17,19H,1-3H3
InChIKeyFJDGTSLUGADOIT-UHFFFAOYSA-N
XLogP7.90
TPSA88.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.55
LogP ≤ 57.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate with MolForge

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Related Compounds

ethyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate
CID 126359194
2-[[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 126150184
2-[[5-(2,4-dichlorophenyl)furan-2-yl]methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126357947
4,5-bis(4-methylphenyl)-2-[[5-(2-nitrophenyl)furan-2-yl]methylideneamino]furan-3-carbonitrile
CID 126346862
N-[3-[(3-cyano-4,5-diphenylfuran-2-yl)iminomethyl]phenyl]-4-methylbenzamide
CID 23941523
methyl 3-[5-[(E)-[5-cyano-1-(2-hydroxyethyl)-4-methyl-2,6-dioxo-3-pyridinylidene]methyl]furan-2-yl]benzoate
CID 50883817
2-[(4-iodophenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 126370488
2-[(2-hydroxy-5-methylphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 137095660
methyl 3-[5-[(Z)-(carbamoylhydrazinylidene)methyl]furan-2-yl]benzoate
CID 6255875
2-[(E)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5-diphenylfuran-3-carbonitrile
CID 135509011
methyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 765167
2-[(3,4-dihydroxyphenyl)methylideneamino]-4,5-bis(4-methylphenyl)furan-3-carbonitrile
CID 137149931

Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate?
The IUPAC name of methyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate (CID 126349774) is methyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate.
What is the SMILES notation for methyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate?
The canonical SMILES for methyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate is COC(=O)c1cccc(-c2ccc(C=Nc3oc(-c4ccc(C)cc4)c(-c4ccc(C)cc4)c3C#N)o2)c1.
What is the InChIKey of methyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate?
The InChIKey is FJDGTSLUGADOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24N2O4/c1-20-7-11-22(12-8-20)29-27(18-33)31(38-30(29)23-13-9-21(2)10-14-23)34-19-26-15-16-28(37-26)24-5-4-6-25(17-24)32(35)36-3/h4-17,19H,1-3H3.
What are the key properties of methyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate?
methyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate has a molecular weight of 500.55 g/mol, XLogP of 7.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate is sourced from PubChem (CID 126349774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).