(E)-3-(furan-2-yl)-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]prop-2-enamide

C16H21NO4 — CID 135073837

IUPAC(E)-3-(furan-2-yl)-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]prop-2-enamide
SMILESCO/C(C(C)=O)=C(/NC(=O)/C=C/c1ccco1)C(C)(C)C
InChIInChI=1S/C16H21NO4/c1-11(18)14(20-5)15(16(2,3)4)17-13(19)9-8-12-7-6-10-21-12/h6-10H,1-5H3,(H,17,19)/b9-8+,15-14+
InChIKeyXWVFEOYDBBKMML-IDRAWEHWSA-N
MW291.35 g/mol
LogP2.90
Rot. Bonds5

About (E)-3-(furan-2-yl)-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]prop-2-enamide

(E)-3-(furan-2-yl)-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]prop-2-enamide (PubChem CID 135073837) has the molecular formula C16H21NO4 and a molecular weight of 291.35 g/mol. Its IUPAC name is (E)-3-(furan-2-yl)-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(furan-2-yl)-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]prop-2-enamide
PubChem CID135073837
Molecular FormulaC16H21NO4
Molecular Weight291.35 g/mol
Exact Mass291.15
IUPAC Name(E)-3-(furan-2-yl)-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]prop-2-enamide
SMILESCO/C(C(C)=O)=C(/NC(=O)/C=C/c1ccco1)C(C)(C)C
InChIInChI=1S/C16H21NO4/c1-11(18)14(20-5)15(16(2,3)4)17-13(19)9-8-12-7-6-10-21-12/h6-10H,1-5H3,(H,17,19)/b9-8+,15-14+
InChIKeyXWVFEOYDBBKMML-IDRAWEHWSA-N
XLogP2.90
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-3-(furan-2-yl)-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]prop-2-enamide with MolForge

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Related Compounds

(E)-3-(furan-2-yl)-N-(methoxymethoxy)prop-2-enamide
CID 110495553
methyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioylamino]carbamate
CID 6134787
N-[[4-(acetylcarbamothioylamino)phenyl]carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 3718285
tert-butyl N-[3-(furan-2-yl)prop-2-enoylamino]carbamate
CID 4876281
tert-butyl N-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]carbamate
CID 2543493
(E)-3-(furan-2-yl)-N-(hydroxymethyl)prop-2-enamide
CID 131239465
(E)-3-(furan-2-yl)-N-(2-hydroxy-2,3-dimethylbutyl)prop-2-enamide
CID 75408048
3-(furan-2-yl)-N-(1-methoxypropan-2-yl)prop-2-enamide
CID 75619467
O-propan-2-yl N-[(E)-3-(furan-2-yl)prop-2-enoyl]carbamothioate
CID 102351235
(E)-3-(furan-2-yl)-N-(3-methoxypropyl)prop-2-enamide
CID 6162293
N-[(3-acetylphenyl)carbamothioyl]-3-(furan-2-yl)prop-2-enamide
CID 884938
methyl 2-[3-(furan-2-yl)prop-2-enoylamino]propanoate
CID 60637985

Frequently Asked Questions

What is the IUPAC name of (E)-3-(furan-2-yl)-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]prop-2-enamide?
The IUPAC name of (E)-3-(furan-2-yl)-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]prop-2-enamide (CID 135073837) is (E)-3-(furan-2-yl)-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]prop-2-enamide.
What is the SMILES notation for (E)-3-(furan-2-yl)-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]prop-2-enamide?
The canonical SMILES for (E)-3-(furan-2-yl)-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]prop-2-enamide is CO/C(C(C)=O)=C(/NC(=O)/C=C/c1ccco1)C(C)(C)C.
What is the InChIKey of (E)-3-(furan-2-yl)-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]prop-2-enamide?
The InChIKey is XWVFEOYDBBKMML-IDRAWEHWSA-N. The full InChI is InChI=1S/C16H21NO4/c1-11(18)14(20-5)15(16(2,3)4)17-13(19)9-8-12-7-6-10-21-12/h6-10H,1-5H3,(H,17,19)/b9-8+,15-14+.
What are the key properties of (E)-3-(furan-2-yl)-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]prop-2-enamide?
(E)-3-(furan-2-yl)-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]prop-2-enamide has a molecular weight of 291.35 g/mol, XLogP of 2.90, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(furan-2-yl)-N-[(E)-4-methoxy-2,2-dimethyl-5-oxohex-3-en-3-yl]prop-2-enamide is sourced from PubChem (CID 135073837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).