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

C27H20N2O5 — CID 23993962

IUPAC[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1
InChIInChI=1S/C27H20N2O5/c1-32-21-14-12-20(13-15-21)27(31)33-17-23(30)29-26-22(16-28)24(18-8-4-2-5-9-18)25(34-26)19-10-6-3-7-11-19/h2-15H,17H2,1H3,(H,29,30)
InChIKeyDAHKVOALSODDDC-UHFFFAOYSA-N
MW452.47 g/mol
LogP5.29
Rot. Bonds7

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

[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate (PubChem CID 23993962) has the molecular formula C27H20N2O5 and a molecular weight of 452.47 g/mol. Its IUPAC name is [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate
PubChem CID23993962
Molecular FormulaC27H20N2O5
Molecular Weight452.47 g/mol
Exact Mass452.14
IUPAC Name[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate
SMILESCOc1ccc(C(=O)OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1
InChIInChI=1S/C27H20N2O5/c1-32-21-14-12-20(13-15-21)27(31)33-17-23(30)29-26-22(16-28)24(18-8-4-2-5-9-18)25(34-26)19-10-6-3-7-11-19/h2-15H,17H2,1H3,(H,29,30)
InChIKeyDAHKVOALSODDDC-UHFFFAOYSA-N
XLogP5.29
TPSA101.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.47
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate with MolForge

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Related Compounds

[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 4-(dimethylamino)benzoate
CID 23904915
[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 23876644
[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-[2-(4-methoxyphenyl)-4-oxochromen-3-yl]oxyacetamide
CID 46303348
[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 3-morpholin-4-ylsulfonylbenzoate
CID 23767236
N-(3-cyano-4,5-diphenylfuran-2-yl)-2-(3,4-dimethylphenoxy)acetamide
CID 108757727
[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(3-bromophenoxy)acetate
CID 23907590
[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] (2S)-5-oxopyrrolidine-2-carboxylate
CID 41114802
[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] 2-(4-chlorophenoxy)propanoate
CID 23827034
[2-[[3-cyano-4,5-bis(4-methoxyphenyl)furan-2-yl]amino]-2-oxoethyl] (2S)-2-[(4-fluorobenzoyl)amino]-3-methylbutanoate
CID 98386005
N-(3-cyano-4,5-diphenylfuran-2-yl)-3-methoxybenzamide
CID 18846752

Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate?
The IUPAC name of [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate (CID 23993962) is [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate.
What is the SMILES notation for [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate?
The canonical SMILES for [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate is COc1ccc(C(=O)OCC(=O)Nc2oc(-c3ccccc3)c(-c3ccccc3)c2C#N)cc1.
What is the InChIKey of [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate?
The InChIKey is DAHKVOALSODDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20N2O5/c1-32-21-14-12-20(13-15-21)27(31)33-17-23(30)29-26-22(16-28)24(18-8-4-2-5-9-18)25(34-26)19-10-6-3-7-11-19/h2-15H,17H2,1H3,(H,29,30).
What are the key properties of [2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate?
[2-[(3-cyano-4,5-diphenylfuran-2-yl)amino]-2-oxoethyl] 4-methoxybenzoate has a molecular weight of 452.47 g/mol, XLogP of 5.29, 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-methoxybenzoate is sourced from PubChem (CID 23993962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).