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

C18H13ClN2O3 — CID 8782450

IUPAC(3-chlorophenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C18H13ClN2O3/c1-12-16(15(10-20)17(24-12)21-7-2-3-8-21)18(22)23-11-13-5-4-6-14(19)9-13/h2-9H,11H2,1H3
InChIKeyKBKMKEUSPYTJBV-UHFFFAOYSA-N
MW340.77 g/mol
LogP4.26
Rot. Bonds4

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

(3-chlorophenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (PubChem CID 8782450) has the molecular formula C18H13ClN2O3 and a molecular weight of 340.77 g/mol. Its IUPAC name is (3-chlorophenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.

Molecular Properties

Compound Name(3-chlorophenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
PubChem CID8782450
Molecular FormulaC18H13ClN2O3
Molecular Weight340.77 g/mol
Exact Mass340.06
IUPAC Name(3-chlorophenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
SMILESCc1oc(-n2cccc2)c(C#N)c1C(=O)OCc1cccc(Cl)c1
InChIInChI=1S/C18H13ClN2O3/c1-12-16(15(10-20)17(24-12)21-7-2-3-8-21)18(22)23-11-13-5-4-6-14(19)9-13/h2-9H,11H2,1H3
InChIKeyKBKMKEUSPYTJBV-UHFFFAOYSA-N
XLogP4.26
TPSA68.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.77
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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
(2-oxo-2-piperidin-1-ylethyl) 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782563
N-(5-chloro-2-methylphenyl)-4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxamide
CID 86906820
[2-(cyclopentylamino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782522
[2-(2,4-dimethylanilino)-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782524
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782588
[4-amino-6-(2-methylanilino)-1,3,5-triazin-2-yl]methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 46822486
[2-[cyclohexyl(methyl)amino]-2-oxoethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 46822393
ethyl (4R)-6-[(4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carbonyl)oxymethyl]-4-methyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 40938325
2-[4-(dimethylsulfamoyl)phenoxy]ethyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 24523807
[2-oxo-2-(2-phenylsulfanylethylamino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782844
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate
CID 8782520

Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The IUPAC name of (3-chlorophenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate (CID 8782450) is (3-chlorophenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate.
What is the SMILES notation for (3-chlorophenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The canonical SMILES for (3-chlorophenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is Cc1oc(-n2cccc2)c(C#N)c1C(=O)OCc1cccc(Cl)c1.
What is the InChIKey of (3-chlorophenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
The InChIKey is KBKMKEUSPYTJBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClN2O3/c1-12-16(15(10-20)17(24-12)21-7-2-3-8-21)18(22)23-11-13-5-4-6-14(19)9-13/h2-9H,11H2,1H3.
What are the key properties of (3-chlorophenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate?
(3-chlorophenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate has a molecular weight of 340.77 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)methyl 4-cyano-2-methyl-5-pyrrol-1-ylfuran-3-carboxylate is sourced from PubChem (CID 8782450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).