(E)-3-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide

C20H21BrN2O4 — CID 40989931

IUPAC(E)-3-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCC[C@@H](C)Oc1c(Br)cc(/C=C(\C#N)C(=O)NCc2ccco2)cc1OC
InChIInChI=1S/C20H21BrN2O4/c1-4-13(2)27-19-17(21)9-14(10-18(19)25-3)8-15(11-22)20(24)23-12-16-6-5-7-26-16/h5-10,13H,4,12H2,1-3H3,(H,23,24)/b15-8+/t13-/m1/s1
InChIKeyRZUDEVWEGFVTAM-MGMWDDNKSA-N
MW433.30 g/mol
LogP4.45
Rot. Bonds8

About (E)-3-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide

(E)-3-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 40989931) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is (E)-3-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID40989931
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name(E)-3-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
SMILESCC[C@@H](C)Oc1c(Br)cc(/C=C(\C#N)C(=O)NCc2ccco2)cc1OC
InChIInChI=1S/C20H21BrN2O4/c1-4-13(2)27-19-17(21)9-14(10-18(19)25-3)8-15(11-22)20(24)23-12-16-6-5-7-26-16/h5-10,13H,4,12H2,1-3H3,(H,23,24)/b15-8+/t13-/m1/s1
InChIKeyRZUDEVWEGFVTAM-MGMWDDNKSA-N
XLogP4.45
TPSA84.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(3-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 17264600
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 1117832
2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3976690
N-benzyl-3-(4-butan-2-yloxy-3-chloro-5-methoxyphenyl)-2-cyanoprop-2-enamide
CID 5123972
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]phenyl] (E)-3-(3-bromo-4-methoxyphenyl)prop-2-enoate
CID 19195328
(Z)-2-cyano-3-(2-ethoxy-3-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 19183763
(E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide
CID 39974223
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19182143
(E)-2-cyano-3-(3-ethoxy-4-hydroxy-5-iodophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 1116709
2-cyano-N-(furan-2-ylmethyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 4815927
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate
CID 17278542
(E)-3-(3-bromo-4-phenylmethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 94689484

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide (CID 40989931) is (E)-3-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide is CC[C@@H](C)Oc1c(Br)cc(/C=C(\C#N)C(=O)NCc2ccco2)cc1OC.
What is the InChIKey of (E)-3-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is RZUDEVWEGFVTAM-MGMWDDNKSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-4-13(2)27-19-17(21)9-14(10-18(19)25-3)8-15(11-22)20(24)23-12-16-6-5-7-26-16/h5-10,13H,4,12H2,1-3H3,(H,23,24)/b15-8+/t13-/m1/s1.
What are the key properties of (E)-3-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide?
(E)-3-[3-bromo-4-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 433.30 g/mol, XLogP of 4.45, 8 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-[(2R)-butan-2-yl]oxy-5-methoxyphenyl]-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 40989931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).