(E)-2-cyano-3-(furan-2-yl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide

C16H16N2O4 — CID 111520092

IUPAC(E)-2-cyano-3-(furan-2-yl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide
SMILESCc1ccc(C(C)(O)CNC(=O)/C(C#N)=C/c2ccco2)o1
InChIInChI=1S/C16H16N2O4/c1-11-5-6-14(22-11)16(2,20)10-18-15(19)12(9-17)8-13-4-3-7-21-13/h3-8,20H,10H2,1-2H3,(H,18,19)/b12-8+
InChIKeyMEJCLNRSHFBWKF-XYOKQWHBSA-N
MW300.31 g/mol
LogP2.11
Rot. Bonds5

About (E)-2-cyano-3-(furan-2-yl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide

(E)-2-cyano-3-(furan-2-yl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide (PubChem CID 111520092) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is (E)-2-cyano-3-(furan-2-yl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(furan-2-yl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide
PubChem CID111520092
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name(E)-2-cyano-3-(furan-2-yl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide
SMILESCc1ccc(C(C)(O)CNC(=O)/C(C#N)=C/c2ccco2)o1
InChIInChI=1S/C16H16N2O4/c1-11-5-6-14(22-11)16(2,20)10-18-15(19)12(9-17)8-13-4-3-7-21-13/h3-8,20H,10H2,1-2H3,(H,18,19)/b12-8+
InChIKeyMEJCLNRSHFBWKF-XYOKQWHBSA-N
XLogP2.11
TPSA99.40 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 52.11
H-Bond Donors ≤ 52
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

(Z)-2-cyano-3-(furan-2-yl)-N-(2-hydroxy-2,3-dimethylpentyl)prop-2-enamide
CID 132969320
(Z)-2-cyano-3-(furan-2-yl)-N-[(2S,3R)-2-hydroxy-2,3-dimethylpentyl]prop-2-enamide
CID 95986991
2-cyano-3-(5-cyano-1,2-dimethylpyrrol-3-yl)-N-[2-(furan-2-yl)-2-hydroxypropyl]prop-2-enamide
CID 111912262
N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-methylbut-2-enamide
CID 111912236
2-cyano-3-(furan-2-yl)-N-(4-hydroxy-2-methylpentyl)prop-2-enamide
CID 111447916
(E)-2-cyano-3-(furan-2-yl)-N-(thiophen-2-ylmethyl)prop-2-enamide
CID 787977
methyl (E)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5467940
(Z)-N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 6379218
N-benzyl-2-cyano-3-(5-methylfuran-2-yl)prop-2-enamide
CID 4105918
6-(furan-2-yl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]-2-methylpyridine-3-carboxamide
CID 111481175
ethyl (Z)-2-cyano-3-(furan-2-yl)prop-2-enoate
CID 5337852
N-[(2R)-2-hydroxy-2-(5-methylfuran-2-yl)propyl]-3-methylbut-2-enamide
CID 96567216

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(furan-2-yl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(furan-2-yl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide (CID 111520092) is (E)-2-cyano-3-(furan-2-yl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(furan-2-yl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(furan-2-yl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide is Cc1ccc(C(C)(O)CNC(=O)/C(C#N)=C/c2ccco2)o1.
What is the InChIKey of (E)-2-cyano-3-(furan-2-yl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide?
The InChIKey is MEJCLNRSHFBWKF-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-11-5-6-14(22-11)16(2,20)10-18-15(19)12(9-17)8-13-4-3-7-21-13/h3-8,20H,10H2,1-2H3,(H,18,19)/b12-8+.
What are the key properties of (E)-2-cyano-3-(furan-2-yl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide?
(E)-2-cyano-3-(furan-2-yl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide has a molecular weight of 300.31 g/mol, XLogP of 2.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(furan-2-yl)-N-[2-hydroxy-2-(5-methylfuran-2-yl)propyl]prop-2-enamide is sourced from PubChem (CID 111520092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).