2-methylpropyl 5-[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-chlorobenzoate

C19H17ClN2O4 — CID 50884663

IUPAC2-methylpropyl 5-[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-chlorobenzoate
SMILESCC(C)COC(=O)c1cc(-c2ccc(/C=C(\C#N)C(N)=O)o2)ccc1Cl
InChIInChI=1S/C19H17ClN2O4/c1-11(2)10-25-19(24)15-8-12(3-5-16(15)20)17-6-4-14(26-17)7-13(9-21)18(22)23/h3-8,11H,10H2,1-2H3,(H2,22,23)/b13-7+
InChIKeyJAGMFPLRLGMBSC-NTUHNPAUSA-N
MW372.81 g/mol
LogP3.81
Rot. Bonds6

About 2-methylpropyl 5-[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-chlorobenzoate

2-methylpropyl 5-[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-chlorobenzoate (PubChem CID 50884663) has the molecular formula C19H17ClN2O4 and a molecular weight of 372.81 g/mol. Its IUPAC name is 2-methylpropyl 5-[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-chlorobenzoate.

Molecular Properties

Compound Name2-methylpropyl 5-[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-chlorobenzoate
PubChem CID50884663
Molecular FormulaC19H17ClN2O4
Molecular Weight372.81 g/mol
Exact Mass372.09
IUPAC Name2-methylpropyl 5-[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-chlorobenzoate
SMILESCC(C)COC(=O)c1cc(-c2ccc(/C=C(\C#N)C(N)=O)o2)ccc1Cl
InChIInChI=1S/C19H17ClN2O4/c1-11(2)10-25-19(24)15-8-12(3-5-16(15)20)17-6-4-14(26-17)7-13(9-21)18(22)23/h3-8,11H,10H2,1-2H3,(H2,22,23)/b13-7+
InChIKeyJAGMFPLRLGMBSC-NTUHNPAUSA-N
XLogP3.81
TPSA106.32 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.81
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 2-methylpropyl 5-[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-chlorobenzoate with MolForge

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Launch Full Analysis

Related Compounds

2-methylpropyl 2-chloro-5-[5-(2,2-dicyanoethenyl)furan-2-yl]benzoate
CID 50884678
methyl 5-[5-(3-amino-2-cyano-3-oxoprop-1-enyl)furan-2-yl]-2-chlorobenzoate
CID 630273
ethyl 5-[5-(3-amino-2-cyano-3-sulfanylideneprop-1-enyl)furan-2-yl]-2-chlorobenzoate
CID 4268218
(2-chlorophenyl)methyl 5-[5-[(1Z)-3-amino-2,4,4-tricyanobuta-1,3-dienyl]furan-2-yl]-2-chlorobenzoate
CID 50886202
2-methylpropyl 2-chloro-5-[5-[(4-hydroxyphenyl)iminomethyl]furan-2-yl]benzoate
CID 50884609
2-chloro-5-[5-[(E)-2-cyano-3-(dimethylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 21234250
2-methylpropyl 2-cyano-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enoate
CID 3730730
2-chloro-5-[5-[(E)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]benzoic acid
CID 51667245
3-[5-(4-bromophenyl)furan-2-yl]-2-cyanoprop-2-enamide
CID 2866324
(Z)-2-cyano-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 726345
2-chloro-5-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 94846046
(Z)-2-cyano-3-[5-(4-methyl-3-nitrophenyl)furan-2-yl]prop-2-enamide
CID 874044

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 5-[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-chlorobenzoate?
The IUPAC name of 2-methylpropyl 5-[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-chlorobenzoate (CID 50884663) is 2-methylpropyl 5-[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-chlorobenzoate.
What is the SMILES notation for 2-methylpropyl 5-[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-chlorobenzoate?
The canonical SMILES for 2-methylpropyl 5-[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-chlorobenzoate is CC(C)COC(=O)c1cc(-c2ccc(/C=C(\C#N)C(N)=O)o2)ccc1Cl.
What is the InChIKey of 2-methylpropyl 5-[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-chlorobenzoate?
The InChIKey is JAGMFPLRLGMBSC-NTUHNPAUSA-N. The full InChI is InChI=1S/C19H17ClN2O4/c1-11(2)10-25-19(24)15-8-12(3-5-16(15)20)17-6-4-14(26-17)7-13(9-21)18(22)23/h3-8,11H,10H2,1-2H3,(H2,22,23)/b13-7+.
What are the key properties of 2-methylpropyl 5-[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-chlorobenzoate?
2-methylpropyl 5-[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-chlorobenzoate has a molecular weight of 372.81 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 5-[5-[(E)-3-amino-2-cyano-3-oxoprop-1-enyl]furan-2-yl]-2-chlorobenzoate is sourced from PubChem (CID 50884663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).