2-methylpropyl 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoate

C19H15ClN2O3 — CID 50884678

IUPAC2-methylpropyl 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoate
SMILESCC(C)COC(=O)c1cc(-c2ccc(C=C(C#N)C#N)o2)ccc1Cl
InChIInChI=1S/C19H15ClN2O3/c1-12(2)11-24-19(23)16-8-14(3-5-17(16)20)18-6-4-15(25-18)7-13(9-21)10-22/h3-8,12H,11H2,1-2H3
InChIKeyMQRVXQMBUNWUIK-UHFFFAOYSA-N
MW354.79 g/mol
LogP4.84
Rot. Bonds5

About 2-methylpropyl 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoate

2-methylpropyl 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoate (PubChem CID 50884678) has the molecular formula C19H15ClN2O3 and a molecular weight of 354.79 g/mol. Its IUPAC name is 2-methylpropyl 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoate.

Molecular Properties

Compound Name2-methylpropyl 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoate
PubChem CID50884678
Molecular FormulaC19H15ClN2O3
Molecular Weight354.79 g/mol
Exact Mass354.08
IUPAC Name2-methylpropyl 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoate
SMILESCC(C)COC(=O)c1cc(-c2ccc(C=C(C#N)C#N)o2)ccc1Cl
InChIInChI=1S/C19H15ClN2O3/c1-12(2)11-24-19(23)16-8-14(3-5-17(16)20)18-6-4-15(25-18)7-13(9-21)10-22/h3-8,12H,11H2,1-2H3
InChIKeyMQRVXQMBUNWUIK-UHFFFAOYSA-N
XLogP4.84
TPSA87.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-methylpropyl 5-[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-chlorobenzoate
CID 50884663
2-methylpropyl 2-chloro-5-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate
CID 50884609
ethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate
CID 4268218
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800300
2-[[5-(3,4-dichlorophenyl)furan-2-yl]methylidene]propanedinitrile;hydrate
CID 51057512
methyl 5-[5-(3-amino-2-cyano-3-oxoprop-1-enyl)furan-2-yl]-2-chlorobenzoate
CID 630273
(2-chlorophenyl)methyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate
CID 50886202
2-[[5-(4-chloro-3-nitrophenyl)furan-2-yl]methylidene]propanedinitrile
CID 800291
(2-cyanophenyl)methyl 2-chloro-5-(5-formylfuran-2-yl)benzoate
CID 1290493
propyl 5-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]-2-chlorobenzoate
CID 50884577
propan-2-yl 2-chloro-5-[5-[(E)-[(E)-[5-(4-chloro-3-propan-2-yloxycarbonylphenyl)furan-2-yl]methylidenehydrazinylidene]methyl]furan-2-yl]benzoate
CID 50885105
2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 21234250

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoate?
The IUPAC name of 2-methylpropyl 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoate (CID 50884678) is 2-methylpropyl 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoate.
What is the SMILES notation for 2-methylpropyl 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoate?
The canonical SMILES for 2-methylpropyl 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoate is CC(C)COC(=O)c1cc(-c2ccc(C=C(C#N)C#N)o2)ccc1Cl.
What is the InChIKey of 2-methylpropyl 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoate?
The InChIKey is MQRVXQMBUNWUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3/c1-12(2)11-24-19(23)16-8-14(3-5-17(16)20)18-6-4-15(25-18)7-13(9-21)10-22/h3-8,12H,11H2,1-2H3.
What are the key properties of 2-methylpropyl 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoate?
2-methylpropyl 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoate has a molecular weight of 354.79 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoate is sourced from PubChem (CID 50884678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).