(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-4,5-dimethylfuran-2-yl)prop-2-enamide

C18H17BrN2O4 — CID 108762822

IUPAC(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-4,5-dimethylfuran-2-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2oc(C)c(C)c2C#N)cc(Br)c1OC
InChIInChI=1S/C18H17BrN2O4/c1-10-11(2)25-18(13(10)9-20)21-16(22)6-5-12-7-14(19)17(24-4)15(8-12)23-3/h5-8H,1-4H3,(H,21,22)/b6-5+
InChIKeyDNYRJGNPLXZBSD-AATRIKPKSA-N
MW405.25 g/mol
LogP4.20
Rot. Bonds5

About (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-4,5-dimethylfuran-2-yl)prop-2-enamide

(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-4,5-dimethylfuran-2-yl)prop-2-enamide (PubChem CID 108762822) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-4,5-dimethylfuran-2-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-4,5-dimethylfuran-2-yl)prop-2-enamide
PubChem CID108762822
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Name(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-4,5-dimethylfuran-2-yl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)Nc2oc(C)c(C)c2C#N)cc(Br)c1OC
InChIInChI=1S/C18H17BrN2O4/c1-10-11(2)25-18(13(10)9-20)21-16(22)6-5-12-7-14(19)17(24-4)15(8-12)23-3/h5-8H,1-4H3,(H,21,22)/b6-5+
InChIKeyDNYRJGNPLXZBSD-AATRIKPKSA-N
XLogP4.20
TPSA84.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(3-cyano-4,5-dimethylthiophen-2-yl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 17444383
3-(3-bromo-4,5-dimethoxyphenyl)-N-(3,4-dichlorophenyl)prop-2-enamide
CID 4192142
ethyl 4-[3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoylamino]benzoate
CID 4682748
3-[[(E)-3-(3-bromo-4,5-dimethoxyphenyl)prop-2-enoyl]amino]propanoic acid
CID 102534682
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
N-(cyanomethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 3488907
ethyl 4-acetyl-5-methyl-2-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108763592
N-(3-cyano-4,5-dimethylfuran-2-yl)-3,5-dimethoxybenzamide
CID 108762746
methyl 4-cyano-2-methyl-5-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]furan-3-carboxylate
CID 108757311
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-hexylprop-2-enamide
CID 19201355
3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-methyl-4-(4-methylphenyl)-1,3-thiazol-2-yl]prop-2-enamide
CID 3682793
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]prop-2-enamide
CID 19202986

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-4,5-dimethylfuran-2-yl)prop-2-enamide?
The IUPAC name of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-4,5-dimethylfuran-2-yl)prop-2-enamide (CID 108762822) is (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-4,5-dimethylfuran-2-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-4,5-dimethylfuran-2-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-4,5-dimethylfuran-2-yl)prop-2-enamide is COc1cc(/C=C/C(=O)Nc2oc(C)c(C)c2C#N)cc(Br)c1OC.
What is the InChIKey of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-4,5-dimethylfuran-2-yl)prop-2-enamide?
The InChIKey is DNYRJGNPLXZBSD-AATRIKPKSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-10-11(2)25-18(13(10)9-20)21-16(22)6-5-12-7-14(19)17(24-4)15(8-12)23-3/h5-8H,1-4H3,(H,21,22)/b6-5+.
What are the key properties of (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-4,5-dimethylfuran-2-yl)prop-2-enamide?
(E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-4,5-dimethylfuran-2-yl)prop-2-enamide has a molecular weight of 405.25 g/mol, XLogP of 4.20, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-4,5-dimethoxyphenyl)-N-(3-cyano-4,5-dimethylfuran-2-yl)prop-2-enamide is sourced from PubChem (CID 108762822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).