(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide

C21H21BrN2O2 — CID 1491702

IUPAC(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C(\C#N)C(=O)NC3CCCCC3)o2)c(Br)c1
InChIInChI=1S/C21H21BrN2O2/c1-14-7-9-18(19(22)11-14)20-10-8-17(26-20)12-15(13-23)21(25)24-16-5-3-2-4-6-16/h7-12,16H,2-6H2,1H3,(H,24,25)/b15-12+
InChIKeyFXDAXXXIYKEMJU-NTCAYCPXSA-N
MW413.32 g/mol
LogP5.37
Rot. Bonds4

About (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide

(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide (PubChem CID 1491702) has the molecular formula C21H21BrN2O2 and a molecular weight of 413.32 g/mol. Its IUPAC name is (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
PubChem CID1491702
Molecular FormulaC21H21BrN2O2
Molecular Weight413.32 g/mol
Exact Mass412.08
IUPAC Name(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
SMILESCc1ccc(-c2ccc(/C=C(\C#N)C(=O)NC3CCCCC3)o2)c(Br)c1
InChIInChI=1S/C21H21BrN2O2/c1-14-7-9-18(19(22)11-14)20-10-8-17(26-20)12-15(13-23)21(25)24-16-5-3-2-4-6-16/h7-12,16H,2-6H2,1H3,(H,24,25)/b15-12+
InChIKeyFXDAXXXIYKEMJU-NTCAYCPXSA-N
XLogP5.37
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.32
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

methyl 4-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-3-methylbenzoate
CID 126120765
(E)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 1124180
(E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide
CID 126005706
3-[5-[(E)-2-cyano-3-(cyclohexylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid
CID 6085751
3-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoic acid
CID 7333381
methyl 3-[5-[(Z)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]-2-methylbenzoate
CID 126194882
(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-(4-methoxyphenyl)prop-2-enamide
CID 2188276
(Z)-2-cyano-N-cyclopentyl-3-(5-phenylfuran-2-yl)prop-2-enamide
CID 124925368
(Z)-2-cyano-N-cyclohexyl-3-(4,5-dibromofuran-2-yl)prop-2-enamide
CID 92962211
(E)-2-cyano-N-cyclopentyl-3-[5-(2,3-dichlorophenyl)furan-2-yl]prop-2-enamide
CID 126197604
(E)-2-cyano-N-cyclohexyl-3-(5-iodofuran-2-yl)prop-2-enamide
CID 1272261
(E)-2-cyano-N-cyclohexyl-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247292

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide?
The IUPAC name of (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide (CID 1491702) is (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide?
The canonical SMILES for (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide is Cc1ccc(-c2ccc(/C=C(\C#N)C(=O)NC3CCCCC3)o2)c(Br)c1.
What is the InChIKey of (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide?
The InChIKey is FXDAXXXIYKEMJU-NTCAYCPXSA-N. The full InChI is InChI=1S/C21H21BrN2O2/c1-14-7-9-18(19(22)11-14)20-10-8-17(26-20)12-15(13-23)21(25)24-16-5-3-2-4-6-16/h7-12,16H,2-6H2,1H3,(H,24,25)/b15-12+.
What are the key properties of (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide?
(E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide has a molecular weight of 413.32 g/mol, XLogP of 5.37, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(2-bromo-4-methylphenyl)furan-2-yl]-2-cyano-N-cyclohexylprop-2-enamide is sourced from PubChem (CID 1491702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).