(E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide

C17H14BrClN2O2 — CID 7333580

IUPAC(E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(C#N)=C/c1ccc(-c2ccc(Br)c(Cl)c2)o1
InChIInChI=1S/C17H14BrClN2O2/c1-10(2)21-17(22)12(9-20)7-13-4-6-16(23-13)11-3-5-14(18)15(19)8-11/h3-8,10H,1-2H3,(H,21,22)/b12-7+
InChIKeyGUZJLROYDATIAH-KPKJPENVSA-N
MW393.67 g/mol
LogP4.79
Rot. Bonds4

About (E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide

(E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide (PubChem CID 7333580) has the molecular formula C17H14BrClN2O2 and a molecular weight of 393.67 g/mol. Its IUPAC name is (E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide
PubChem CID7333580
Molecular FormulaC17H14BrClN2O2
Molecular Weight393.67 g/mol
Exact Mass391.99
IUPAC Name(E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide
SMILESCC(C)NC(=O)/C(C#N)=C/c1ccc(-c2ccc(Br)c(Cl)c2)o1
InChIInChI=1S/C17H14BrClN2O2/c1-10(2)21-17(22)12(9-20)7-13-4-6-16(23-13)11-3-5-14(18)15(19)8-11/h3-8,10H,1-2H3,(H,21,22)/b12-7+
InChIKeyGUZJLROYDATIAH-KPKJPENVSA-N
XLogP4.79
TPSA66.03 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.67
LogP ≤ 54.79
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'}

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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-5-[5-[(E)-2-cyano-3-oxo-3-[[(1S)-1-phenylethyl]amino]prop-1-enyl]furan-2-yl]benzoic acid
CID 51667245
ethyl 4-[5-[(Z)-2-cyano-3-oxo-3-(propan-2-ylamino)prop-1-enyl]furan-2-yl]benzoate
CID 124661670
2-cyano-3-(5-methylfuran-2-yl)-N-propan-2-ylprop-2-enamide
CID 3770404
(E)-3-[5-(4-chloro-2-nitrophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide
CID 7333579
(E)-3-[5-(4-chloro-3-nitrophenyl)furan-2-yl]-2-cyano-N-methylprop-2-enamide
CID 6001409
(E)-3-[4-bromo-5-(4-chlorophenyl)sulfanylfuran-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide
CID 1285572
2-chloro-4-[5-[(E)-2-cyano-3-(cyclopentylamino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 7333379
2-chloro-5-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoic acid
CID 94846046
methyl 2-chloro-4-[5-[(E)-2-cyano-3-(4-methylanilino)-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 126002316
(Z)-3-[5-(4-chlorophenyl)furan-2-yl]-2-cyano-N-ethylprop-2-enamide
CID 34314256
(Z)-3-[5-(4-bromophenyl)furan-2-yl]-2-cyano-N-(2,5-dimethylpyrrol-1-yl)prop-2-enamide
CID 126393568

Frequently Asked Questions

What is the IUPAC name of (E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide?
The IUPAC name of (E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide (CID 7333580) is (E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide.
What is the SMILES notation for (E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide?
The canonical SMILES for (E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide is CC(C)NC(=O)/C(C#N)=C/c1ccc(-c2ccc(Br)c(Cl)c2)o1.
What is the InChIKey of (E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide?
The InChIKey is GUZJLROYDATIAH-KPKJPENVSA-N. The full InChI is InChI=1S/C17H14BrClN2O2/c1-10(2)21-17(22)12(9-20)7-13-4-6-16(23-13)11-3-5-14(18)15(19)8-11/h3-8,10H,1-2H3,(H,21,22)/b12-7+.
What are the key properties of (E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide?
(E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide has a molecular weight of 393.67 g/mol, XLogP of 4.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[5-(4-bromo-3-chlorophenyl)furan-2-yl]-2-cyano-N-propan-2-ylprop-2-enamide is sourced from PubChem (CID 7333580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).