prop-2-enyl (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoate

C17H11Cl2NO3 — CID 6535761

IUPACprop-2-enyl (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoate
SMILESC=CCOC(=O)/C(C#N)=C/c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C17H11Cl2NO3/c1-2-7-22-17(21)11(10-20)8-13-4-6-16(23-13)14-9-12(18)3-5-15(14)19/h2-6,8-9H,1,7H2/b11-8+
InChIKeyJVAAPBNNMUPOJU-DHZHZOJOSA-N
MW348.19 g/mol
LogP4.89
Rot. Bonds5

About prop-2-enyl (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoate

prop-2-enyl (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoate (PubChem CID 6535761) has the molecular formula C17H11Cl2NO3 and a molecular weight of 348.19 g/mol. Its IUPAC name is prop-2-enyl (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameprop-2-enyl (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoate
PubChem CID6535761
Molecular FormulaC17H11Cl2NO3
Molecular Weight348.19 g/mol
Exact Mass347.01
IUPAC Nameprop-2-enyl (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoate
SMILESC=CCOC(=O)/C(C#N)=C/c1ccc(-c2cc(Cl)ccc2Cl)o1
InChIInChI=1S/C17H11Cl2NO3/c1-2-7-22-17(21)11(10-20)8-13-4-6-16(23-13)14-9-12(18)3-5-15(14)19/h2-6,8-9H,1,7H2/b11-8+
InChIKeyJVAAPBNNMUPOJU-DHZHZOJOSA-N
XLogP4.89
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 54.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N,N-diethylprop-2-enamide
CID 1120860
prop-2-enyl 2-cyano-3-(5-methylfuran-2-yl)prop-2-enoate
CID 76862594
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-naphthalen-2-ylprop-2-enamide
CID 6197154
N'-[(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoyl]benzohydrazide
CID 6290779
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 94851103
2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(4-fluoro-3-methylphenyl)prop-2-enamide
CID 171132338
2-(4-chlorophenyl)-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enenitrile
CID 5168069
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(3-fluorophenyl)prop-2-enamide
CID 18863483
(E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(2,5-dimethylphenyl)prop-2-enamide
CID 18863426
(Z)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 45042904
(3E)-2-amino-4-[5-(2,4-dichlorophenyl)furan-2-yl]buta-1,3-diene-1,1,3-tricarbonitrile
CID 1154587
(E)-3-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-yl]-2-cyano-N-prop-2-enylprop-2-enamide
CID 6531373

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoate?
The IUPAC name of prop-2-enyl (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoate (CID 6535761) is prop-2-enyl (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoate.
What is the SMILES notation for prop-2-enyl (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoate?
The canonical SMILES for prop-2-enyl (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoate is C=CCOC(=O)/C(C#N)=C/c1ccc(-c2cc(Cl)ccc2Cl)o1.
What is the InChIKey of prop-2-enyl (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoate?
The InChIKey is JVAAPBNNMUPOJU-DHZHZOJOSA-N. The full InChI is InChI=1S/C17H11Cl2NO3/c1-2-7-22-17(21)11(10-20)8-13-4-6-16(23-13)14-9-12(18)3-5-15(14)19/h2-6,8-9H,1,7H2/b11-8+.
What are the key properties of prop-2-enyl (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoate?
prop-2-enyl (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoate has a molecular weight of 348.19 g/mol, XLogP of 4.89, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl (E)-2-cyano-3-[5-(2,5-dichlorophenyl)furan-2-yl]prop-2-enoate is sourced from PubChem (CID 6535761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).