(5-acetyl-2-methoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

C21H18N2O5 — CID 8782586

IUPAC(5-acetyl-2-methoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1c(C)oc(-n2cccc2)c1C#N
InChIInChI=1S/C21H18N2O5/c1-13(24)15-6-7-18(26-3)16(10-15)12-27-21(25)19-14(2)28-20(17(19)11-22)23-8-4-5-9-23/h4-10H,12H2,1-3H3
InChIKeyHRNDBUKAPYERPU-UHFFFAOYSA-N
MW378.38 g/mol
LogP3.82
Rot. Bonds6

About (5-acetyl-2-methoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate

(5-acetyl-2-methoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (PubChem CID 8782586) has the molecular formula C21H18N2O5 and a molecular weight of 378.38 g/mol. Its IUPAC name is (5-acetyl-2-methoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.

Molecular Properties

Compound Name(5-acetyl-2-methoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
PubChem CID8782586
Molecular FormulaC21H18N2O5
Molecular Weight378.38 g/mol
Exact Mass378.12
IUPAC Name(5-acetyl-2-methoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCOc1ccc(C(C)=O)cc1COC(=O)c1c(C)oc(-n2cccc2)c1C#N
InChIInChI=1S/C21H18N2O5/c1-13(24)15-6-7-18(26-3)16(10-15)12-27-21(25)19-14(2)28-20(17(19)11-22)23-8-4-5-9-23/h4-10H,12H2,1-3H3
InChIKeyHRNDBUKAPYERPU-UHFFFAOYSA-N
XLogP3.82
TPSA94.46 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.38
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_F(5)', 'substructure': 'N/A'}

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Related Compounds

(2-ethoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782766
(5-acetyl-2-methoxyphenyl)methyl 2,4-dimethyl-6-oxopyran-3-carboxylate
CID 24533805
(3-chlorophenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782450
(5-acetyl-2-methoxyphenyl)methyl 2,3,4,5,6-pentamethylbenzoate
CID 7235428
[2-(3-acetamidoanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782601
(5-acetyl-2-methoxyphenyl)methyl 3-cyanobenzoate
CID 7454549
(5-phenyl-1,3-oxazol-2-yl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782742
(5-acetyl-2-methoxyphenyl)methyl 2-(2-cyanophenyl)benzoate
CID 8701894
(2-oxo-2-piperidin-1-ylethyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782563
(3-cyanophenyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 18196714
(5-acetyl-2-methoxyphenyl)methyl 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4783540
[2-(2-methoxy-5-methylanilino)-2-oxo-1-phenylethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 46822423

Frequently Asked Questions

What is the IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The IUPAC name of (5-acetyl-2-methoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (CID 8782586) is (5-acetyl-2-methoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.
What is the SMILES notation for (5-acetyl-2-methoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The canonical SMILES for (5-acetyl-2-methoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is COc1ccc(C(C)=O)cc1COC(=O)c1c(C)oc(-n2cccc2)c1C#N.
What is the InChIKey of (5-acetyl-2-methoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The InChIKey is HRNDBUKAPYERPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N2O5/c1-13(24)15-6-7-18(26-3)16(10-15)12-27-21(25)19-14(2)28-20(17(19)11-22)23-8-4-5-9-23/h4-10H,12H2,1-3H3.
What are the key properties of (5-acetyl-2-methoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
(5-acetyl-2-methoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate has a molecular weight of 378.38 g/mol, XLogP of 3.82, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5-acetyl-2-methoxyphenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is sourced from PubChem (CID 8782586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).