[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)acetate

C26H19N3O7 — CID 19184550

IUPAC[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H19N3O7/c1-34-22-12-16(11-17(13-27)24(31)28-14-18-5-4-10-35-18)8-9-21(22)36-23(30)15-29-25(32)19-6-2-3-7-20(19)26(29)33/h2-12H,14-15H2,1H3,(H,28,31)/b17-11+
InChIKeyBDQLFZFVTVKTMH-GZTJUZNOSA-N
MW485.45 g/mol
LogP2.71
Rot. Bonds8

About [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)acetate

[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)acetate (PubChem CID 19184550) has the molecular formula C26H19N3O7 and a molecular weight of 485.45 g/mol. Its IUPAC name is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)acetate.

Molecular Properties

Compound Name[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)acetate
PubChem CID19184550
Molecular FormulaC26H19N3O7
Molecular Weight485.45 g/mol
Exact Mass485.12
IUPAC Name[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)acetate
SMILESCOc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OC(=O)CN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C26H19N3O7/c1-34-22-12-16(11-17(13-27)24(31)28-14-18-5-4-10-35-18)8-9-21(22)36-23(30)15-29-25(32)19-6-2-3-7-20(19)26(29)33/h2-12H,14-15H2,1H3,(H,28,31)/b17-11+
InChIKeyBDQLFZFVTVKTMH-GZTJUZNOSA-N
XLogP2.71
TPSA138.94 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.45
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-(3,4-dimethoxyphenyl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 3976690
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3,4-dimethoxybenzoate
CID 19182143
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(3,4-dimethylphenoxy)acetate
CID 19179820
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 19185406
[4-[2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-fluorobenzoate
CID 4816129
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] cyclohexanecarboxylate
CID 17278542
(E)-2-cyano-N-(furan-2-ylmethyl)-3-[3-methoxy-4-(2-oxo-2-pyrrolidin-1-ylethoxy)phenyl]prop-2-enamide
CID 39974223
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(4-bromo-2-tert-butylphenoxy)acetate
CID 19180088
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-ethoxyphenyl] 3-methylbutanoate
CID 19204211
[4-[(E)-2-cyano-3-oxo-3-(propylamino)prop-1-enyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 19184644
[4-[(E)-2-cyano-3-(2-methoxyethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 4-(1,3-dioxoisoindol-2-yl)butanoate
CID 19184640
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 3-chloro-5-methoxy-1-benzothiophene-2-carboxylate
CID 19225812

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The IUPAC name of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)acetate (CID 19184550) is [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)acetate.
What is the SMILES notation for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The canonical SMILES for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)acetate is COc1cc(/C=C(\C#N)C(=O)NCc2ccco2)ccc1OC(=O)CN1C(=O)c2ccccc2C1=O.
What is the InChIKey of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
The InChIKey is BDQLFZFVTVKTMH-GZTJUZNOSA-N. The full InChI is InChI=1S/C26H19N3O7/c1-34-22-12-16(11-17(13-27)24(31)28-14-18-5-4-10-35-18)8-9-21(22)36-23(30)15-29-25(32)19-6-2-3-7-20(19)26(29)33/h2-12H,14-15H2,1H3,(H,28,31)/b17-11+.
What are the key properties of [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)acetate?
[4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)acetate has a molecular weight of 485.45 g/mol, XLogP of 2.71, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-cyano-3-(furan-2-ylmethylamino)-3-oxoprop-1-enyl]-2-methoxyphenyl] 2-(1,3-dioxoisoindol-2-yl)acetate is sourced from PubChem (CID 19184550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).