(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide

C20H18N2O4 — CID 9247729

IUPAC(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
SMILESC[C@@H]1C[C@H]1c1ccc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C20H18N2O4/c1-12-8-16(12)17-5-3-15(26-17)9-13(11-21)20(23)22-14-2-4-18-19(10-14)25-7-6-24-18/h2-5,9-10,12,16H,6-8H2,1H3,(H,22,23)/b13-9+/t12-,16-/m1/s1
InChIKeyNABOJSFZRQYLQI-JMNAUKJMSA-N
MW350.37 g/mol
LogP3.72
Rot. Bonds4

About (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide

(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide (PubChem CID 9247729) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
PubChem CID9247729
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
SMILESC[C@@H]1C[C@H]1c1ccc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCCO3)o1
InChIInChI=1S/C20H18N2O4/c1-12-8-16(12)17-5-3-15(26-17)9-13(11-21)20(23)22-14-2-4-18-19(10-14)25-7-6-24-18/h2-5,9-10,12,16H,6-8H2,1H3,(H,22,23)/b13-9+/t12-,16-/m1/s1
InChIKeyNABOJSFZRQYLQI-JMNAUKJMSA-N
XLogP3.72
TPSA84.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.72
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'}

Analyze (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

(E)-2-cyano-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]-N-(4-methylphenyl)prop-2-enamide
CID 9247310
4-[[(E)-2-cyano-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enoyl]amino]-N,N-dimethylbenzamide
CID 9247639
(E)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247359
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247277
(E)-2-cyano-N-[4-(difluoromethylsulfanyl)phenyl]-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247276
(E)-2-cyano-3-[5-[(1S,2S)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247241
(E)-2-cyano-N-(2,6-dimethylphenyl)-3-[5-[(1S,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247297
(E)-2-cyano-N-cyclopropyl-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide
CID 9247343
2-cyano-3-[5-(difluoromethylsulfanylmethyl)furan-2-yl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 71903520
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2,4,6-trimethylphenyl)prop-2-enamide
CID 9447617
2-cyano-N-(2-fluorophenyl)-3-[5-(2-methylcyclopropyl)furan-2-yl]prop-2-enamide
CID 3798411
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(5-methylthiophen-2-yl)prop-2-enamide
CID 6213540

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide (CID 9247729) is (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide is C[C@@H]1C[C@H]1c1ccc(/C=C(\C#N)C(=O)Nc2ccc3c(c2)OCCO3)o1.
What is the InChIKey of (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide?
The InChIKey is NABOJSFZRQYLQI-JMNAUKJMSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-12-8-16(12)17-5-3-15(26-17)9-13(11-21)20(23)22-14-2-4-18-19(10-14)25-7-6-24-18/h2-5,9-10,12,16H,6-8H2,1H3,(H,22,23)/b13-9+/t12-,16-/m1/s1.
What are the key properties of (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide?
(E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide has a molecular weight of 350.37 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]prop-2-enamide is sourced from PubChem (CID 9247729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).