(E)-2-cyano-N-(furan-2-ylmethyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide

C18H16N2O3 — CID 6879600

IUPAC(E)-2-cyano-N-(furan-2-ylmethyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
SMILESC[C@H]1Cc2cc(/C=C(\C#N)C(=O)NCc3ccco3)ccc2O1
InChIInChI=1S/C18H16N2O3/c1-12-7-14-8-13(4-5-17(14)23-12)9-15(10-19)18(21)20-11-16-3-2-6-22-16/h2-6,8-9,12H,7,11H2,1H3,(H,20,21)/b15-9+/t12-/m0/s1
InChIKeyURYHBPYSHWQXKW-DGGAMASNSA-N
MW308.34 g/mol
LogP2.83
Rot. Bonds4

About (E)-2-cyano-N-(furan-2-ylmethyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide

(E)-2-cyano-N-(furan-2-ylmethyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide (PubChem CID 6879600) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is (E)-2-cyano-N-(furan-2-ylmethyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-N-(furan-2-ylmethyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
PubChem CID6879600
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC Name(E)-2-cyano-N-(furan-2-ylmethyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
SMILESC[C@H]1Cc2cc(/C=C(\C#N)C(=O)NCc3ccco3)ccc2O1
InChIInChI=1S/C18H16N2O3/c1-12-7-14-8-13(4-5-17(14)23-12)9-15(10-19)18(21)20-11-16-3-2-6-22-16/h2-6,8-9,12H,7,11H2,1H3,(H,20,21)/b15-9+/t12-/m0/s1
InChIKeyURYHBPYSHWQXKW-DGGAMASNSA-N
XLogP2.83
TPSA75.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)-N-propylprop-2-enamide
CID 167958482
(E)-2-cyano-3-[(2S)-5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl]-N-(furan-2-ylmethyl)prop-2-enamide
CID 7911781
(E)-2-cyano-N-(furan-2-ylmethyl)-3-naphthalen-2-ylprop-2-enamide
CID 7480965
2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3976690
2-cyano-N-(furan-2-ylmethyl)-3-(6-methoxynaphthalen-2-yl)prop-2-enamide
CID 4815927
(Z)-N-(3-bromophenyl)-2-cyano-3-(2-methyl-2,3-dihydro-1-benzofuran-5-yl)prop-2-enamide
CID 19109254
(E)-2-cyano-N-(3-methoxyphenyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide
CID 2031358
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19182143
(Z)-3-(4-butoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 19175664
2-cyano-N-(furan-2-ylmethyl)-3-[4-(3-methylbutoxy)phenyl]prop-2-enamide
CID 4809578
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate
CID 17278542
2-cyano-N-(furan-2-ylmethyl)-3-[4-[2-(4-methoxyphenoxy)ethoxy]phenyl]prop-2-enamide
CID 4617800

Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-N-(furan-2-ylmethyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide?
The IUPAC name of (E)-2-cyano-N-(furan-2-ylmethyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide (CID 6879600) is (E)-2-cyano-N-(furan-2-ylmethyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-N-(furan-2-ylmethyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-N-(furan-2-ylmethyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide is C[C@H]1Cc2cc(/C=C(\C#N)C(=O)NCc3ccco3)ccc2O1.
What is the InChIKey of (E)-2-cyano-N-(furan-2-ylmethyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide?
The InChIKey is URYHBPYSHWQXKW-DGGAMASNSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-12-7-14-8-13(4-5-17(14)23-12)9-15(10-19)18(21)20-11-16-3-2-6-22-16/h2-6,8-9,12H,7,11H2,1H3,(H,20,21)/b15-9+/t12-/m0/s1.
What are the key properties of (E)-2-cyano-N-(furan-2-ylmethyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide?
(E)-2-cyano-N-(furan-2-ylmethyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide has a molecular weight of 308.34 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-N-(furan-2-ylmethyl)-3-[(2S)-2-methyl-2,3-dihydro-1-benzofuran-5-yl]prop-2-enamide is sourced from PubChem (CID 6879600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).