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

C33H26N2O4 — CID 126359194

IUPACethyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(C=Nc3oc(-c4ccc(C)cc4)c(-c4ccc(C)cc4)c3C#N)o2)c1
InChIInChI=1S/C33H26N2O4/c1-4-37-33(36)26-7-5-6-25(18-26)29-17-16-27(38-29)20-35-32-28(19-34)30(23-12-8-21(2)9-13-23)31(39-32)24-14-10-22(3)11-15-24/h5-18,20H,4H2,1-3H3
InChIKeyOMBWEKKSQCCNRQ-UHFFFAOYSA-N
MW514.58 g/mol
LogP8.29
Rot. Bonds7

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

ethyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate (PubChem CID 126359194) has the molecular formula C33H26N2O4 and a molecular weight of 514.58 g/mol. Its IUPAC name is ethyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate
PubChem CID126359194
Molecular FormulaC33H26N2O4
Molecular Weight514.58 g/mol
Exact Mass514.19
IUPAC Nameethyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(C=Nc3oc(-c4ccc(C)cc4)c(-c4ccc(C)cc4)c3C#N)o2)c1
InChIInChI=1S/C33H26N2O4/c1-4-37-33(36)26-7-5-6-25(18-26)29-17-16-27(38-29)20-35-32-28(19-34)30(23-12-8-21(2)9-13-23)31(39-32)24-14-10-22(3)11-15-24/h5-18,20H,4H2,1-3H3
InChIKeyOMBWEKKSQCCNRQ-UHFFFAOYSA-N
XLogP8.29
TPSA88.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 58.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 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

methyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate
CID 126349774
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
2-[[5-(3-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-4,5-bis(4-methoxyphenyl)furan-3-carbonitrile
CID 126150184
ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 50886842
ethyl 3-[5-[(E)-[(2,6-dichlorophenyl)methylhydrazinylidene]methyl]furan-2-yl]benzoate
CID 19060019
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
N-[3-[(3-cyano-4,5-diphenylfuran-2-yl)iminomethyl]phenyl]-4-methylbenzamide
CID 23941523
ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
CID 50887305
ethyl 3-[5-[[(2-methoxybenzoyl)hydrazinylidene]methyl]furan-2-yl]benzoate
CID 3598740
ethyl 3-[5-[(Z)-[[2-(4-nitrophenyl)acetyl]hydrazinylidene]methyl]furan-2-yl]benzoate
CID 94846269

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate (CID 126359194) is ethyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate is CCOC(=O)c1cccc(-c2ccc(C=Nc3oc(-c4ccc(C)cc4)c(-c4ccc(C)cc4)c3C#N)o2)c1.
What is the InChIKey of ethyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate?
The InChIKey is OMBWEKKSQCCNRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26N2O4/c1-4-37-33(36)26-7-5-6-25(18-26)29-17-16-27(38-29)20-35-32-28(19-34)30(23-12-8-21(2)9-13-23)31(39-32)24-14-10-22(3)11-15-24/h5-18,20H,4H2,1-3H3.
What are the key properties of ethyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate?
ethyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate has a molecular weight of 514.58 g/mol, XLogP of 8.29, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate is sourced from PubChem (CID 126359194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).