[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-formylbenzoate

C27H18N2O5 — CID 23876644

IUPAC[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-formylbenzoate
SMILESN#Cc1c(NC(=O)COC(=O)c2ccc(C=O)cc2)oc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H18N2O5/c28-15-22-24(19-7-3-1-4-8-19)25(20-9-5-2-6-10-20)34-26(22)29-23(31)17-33-27(32)21-13-11-18(16-30)12-14-21/h1-14,16H,17H2,(H,29,31)
InChIKeyDMDFTMBCHGSFNO-UHFFFAOYSA-N
MW450.45 g/mol
LogP5.09
Rot. Bonds7

About [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-formylbenzoate

[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-formylbenzoate (PubChem CID 23876644) has the molecular formula C27H18N2O5 and a molecular weight of 450.45 g/mol. Its IUPAC name is [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-formylbenzoate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-formylbenzoate
PubChem CID23876644
Molecular FormulaC27H18N2O5
Molecular Weight450.45 g/mol
Exact Mass450.12
IUPAC Name[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-formylbenzoate
SMILESN#Cc1c(NC(=O)COC(=O)c2ccc(C=O)cc2)oc(-c2ccccc2)c1-c1ccccc1
InChIInChI=1S/C27H18N2O5/c28-15-22-24(19-7-3-1-4-8-19)25(20-9-5-2-6-10-20)34-26(22)29-23(31)17-33-27(32)21-13-11-18(16-30)12-14-21/h1-14,16H,17H2,(H,29,31)
InChIKeyDMDFTMBCHGSFNO-UHFFFAOYSA-N
XLogP5.09
TPSA109.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.45
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate
CID 23993962
[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate
CID 23940783
[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 23904915
2-chloro-N-(3-cyano-4,5-diphenylfuran-2-yl)acetamide
CID 3550941
[2-(2-cyanoanilino)-2-oxoethyl] 4-formylbenzoate
CID 2504512
[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 2-(4-methoxyphenyl)acetate
CID 2475392
N-(3-cyano-4,5-diphenylfuran-2-yl)-2-phenylsulfanylacetamide
CID 2234351
N-(3-cyano-4,5-diphenylfuran-2-yl)-2-(3,4-dimethylphenoxy)acetamide
CID 108757727
[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 23735196
4-chloro-N-[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl]benzamide
CID 108757677
[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 2-(benzotriazol-1-yl)acetate
CID 23799884
N-(3-cyano-4,5-diphenylfuran-2-yl)-4-methylbenzamide
CID 108757664

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-formylbenzoate?
The IUPAC name of [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-formylbenzoate (CID 23876644) is [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-formylbenzoate.
What is the SMILES notation for [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-formylbenzoate?
The canonical SMILES for [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-formylbenzoate is N#Cc1c(NC(=O)COC(=O)c2ccc(C=O)cc2)oc(-c2ccccc2)c1-c1ccccc1.
What is the InChIKey of [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-formylbenzoate?
The InChIKey is DMDFTMBCHGSFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18N2O5/c28-15-22-24(19-7-3-1-4-8-19)25(20-9-5-2-6-10-20)34-26(22)29-23(31)17-33-27(32)21-13-11-18(16-30)12-14-21/h1-14,16H,17H2,(H,29,31).
What are the key properties of [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-formylbenzoate?
[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-formylbenzoate has a molecular weight of 450.45 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-formylbenzoate is sourced from PubChem (CID 23876644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).