cyclohexyl (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoate

C20H17Cl2NO3 — CID 6293286

IUPACcyclohexyl (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoate
SMILESN#C/C(=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)OC1CCCCC1
InChIInChI=1S/C20H17Cl2NO3/c21-17-8-6-13(11-18(17)22)19-9-7-16(25-19)10-14(12-23)20(24)26-15-4-2-1-3-5-15/h6-11,15H,1-5H2/b14-10+
InChIKeyAJXBRQYSBAUXNJ-GXDHUFHOSA-N
MW390.27 g/mol
LogP6.04
Rot. Bonds4

About cyclohexyl (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoate

cyclohexyl (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoate (PubChem CID 6293286) has the molecular formula C20H17Cl2NO3 and a molecular weight of 390.27 g/mol. Its IUPAC name is cyclohexyl (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoate.

Molecular Properties

Compound Namecyclohexyl (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoate
PubChem CID6293286
Molecular FormulaC20H17Cl2NO3
Molecular Weight390.27 g/mol
Exact Mass389.06
IUPAC Namecyclohexyl (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoate
SMILESN#C/C(=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)OC1CCCCC1
InChIInChI=1S/C20H17Cl2NO3/c21-17-8-6-13(11-18(17)22)19-9-7-16(25-19)10-14(12-23)20(24)26-15-4-2-1-3-5-15/h6-11,15H,1-5H2/b14-10+
InChIKeyAJXBRQYSBAUXNJ-GXDHUFHOSA-N
XLogP6.04
TPSA63.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.27
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 126005706
2-chloro-4-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 7333379
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-methylpiperazine-1-carbonyl)prop-2-enenitrile
CID 34260057
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
(E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]prop-2-enamide
CID 34259207
methyl 5-[5-(3-amino-2-cyano-3-oxoprop-1-enyl)furan-2-yl]-2-chlorobenzoate
CID 630273
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-methylsulfonylprop-2-enenitrile
CID 8828437
(Z)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]-N-(5-pyrrolidin-1-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170911072
(E)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-(3,4-dichlorophenyl)prop-2-enamide
CID 18863626
(E)-3-[5-(3,4-dichlorophenyl)furan-2-yl]-2-(4-iodophenyl)prop-2-enenitrile
CID 126374267
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-[(1S,2R)-2-methylcyclohexyl]prop-2-enamide
CID 7494065

Frequently Asked Questions

What is the IUPAC name of cyclohexyl (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoate?
The IUPAC name of cyclohexyl (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoate (CID 6293286) is cyclohexyl (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoate.
What is the SMILES notation for cyclohexyl (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoate?
The canonical SMILES for cyclohexyl (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoate is N#C/C(=C\c1ccc(-c2ccc(Cl)c(Cl)c2)o1)C(=O)OC1CCCCC1.
What is the InChIKey of cyclohexyl (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoate?
The InChIKey is AJXBRQYSBAUXNJ-GXDHUFHOSA-N. The full InChI is InChI=1S/C20H17Cl2NO3/c21-17-8-6-13(11-18(17)22)19-9-7-16(25-19)10-14(12-23)20(24)26-15-4-2-1-3-5-15/h6-11,15H,1-5H2/b14-10+.
What are the key properties of cyclohexyl (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoate?
cyclohexyl (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoate has a molecular weight of 390.27 g/mol, XLogP of 6.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl (E)-2-cyano-3-[5-(3,4-dichlorophenyl)furan-2-yl]prop-2-enoate is sourced from PubChem (CID 6293286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).