(Z)-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(furan-2-ylmethyl)prop-2-enamide

C18H16N2O4 — CID 60528555

IUPAC(Z)-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/c1cccc2c1OCCCO2)C(=O)NCc1ccco1
InChIInChI=1S/C18H16N2O4/c19-11-14(18(21)20-12-15-5-2-7-22-15)10-13-4-1-6-16-17(13)24-9-3-8-23-16/h1-2,4-7,10H,3,8-9,12H2,(H,20,21)/b14-10-
InChIKeyNXQVEXCPAIDDLD-UVTDQMKNSA-N
MW324.34 g/mol
LogP2.66
Rot. Bonds4

About (Z)-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(furan-2-ylmethyl)prop-2-enamide

(Z)-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(furan-2-ylmethyl)prop-2-enamide (PubChem CID 60528555) has the molecular formula C18H16N2O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is (Z)-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(furan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(furan-2-ylmethyl)prop-2-enamide
PubChem CID60528555
Molecular FormulaC18H16N2O4
Molecular Weight324.34 g/mol
Exact Mass324.11
IUPAC Name(Z)-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(furan-2-ylmethyl)prop-2-enamide
SMILESN#C/C(=C/c1cccc2c1OCCCO2)C(=O)NCc1ccco1
InChIInChI=1S/C18H16N2O4/c19-11-14(18(21)20-12-15-5-2-7-22-15)10-13-4-1-6-16-17(13)24-9-3-8-23-16/h1-2,4-7,10H,3,8-9,12H2,(H,20,21)/b14-10-
InChIKeyNXQVEXCPAIDDLD-UVTDQMKNSA-N
XLogP2.66
TPSA84.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 52.66
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-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 9353188
(Z)-N-butyl-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)prop-2-enamide
CID 52683296
(E)-2-cyano-N-(furan-2-ylmethyl)-3-(2-iodophenyl)prop-2-enamide
CID 2688552
2-cyano-N-(furan-2-ylmethyl)-3-(2-nitrophenyl)prop-2-enamide
CID 4963256
(E)-3-(2H-chromen-3-yl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 6526280
2-cyano-3-(2,4-dichlorophenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 789481
(Z)-2-cyano-3-(2-ethoxy-3-methoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 19183763
2-cyano-N-(furan-2-ylmethyl)-3-(1,2,5-trimethylpyrrol-3-yl)prop-2-enamide
CID 3138086
(E)-3-(5-bromo-2-fluorophenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 7480967
(2S)-2-(3,4-dihydro-2H-1,5-benzodioxepin-6-ylmethylamino)-N-(furan-2-ylmethyl)propanamide
CID 124556782
(Z)-2-cyano-3-(3,5-dimethylpiperidin-1-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 108863394
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(furan-2-ylmethyl)prop-2-enamide
CID 1117832

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(furan-2-ylmethyl)prop-2-enamide (CID 60528555) is (Z)-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(furan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(furan-2-ylmethyl)prop-2-enamide is N#C/C(=C/c1cccc2c1OCCCO2)C(=O)NCc1ccco1.
What is the InChIKey of (Z)-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
The InChIKey is NXQVEXCPAIDDLD-UVTDQMKNSA-N. The full InChI is InChI=1S/C18H16N2O4/c19-11-14(18(21)20-12-15-5-2-7-22-15)10-13-4-1-6-16-17(13)24-9-3-8-23-16/h1-2,4-7,10H,3,8-9,12H2,(H,20,21)/b14-10-.
What are the key properties of (Z)-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(furan-2-ylmethyl)prop-2-enamide?
(Z)-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(furan-2-ylmethyl)prop-2-enamide has a molecular weight of 324.34 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(3,4-dihydro-2H-1,5-benzodioxepin-6-yl)-N-(furan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 60528555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).