(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide

C24H21N3O6 — CID 134130358

IUPAC(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)N/N=C(\C)c2cc3cccc(OC)c3oc2=O)cc1OC
InChIInChI=1S/C24H21N3O6/c1-14(18-12-16-6-5-7-20(31-3)22(16)33-24(18)29)26-27-23(28)17(13-25)10-15-8-9-19(30-2)21(11-15)32-4/h5-12H,1-4H3,(H,27,28)/b17-10+,26-14+
InChIKeyFNKCHKAVXUPVSB-IWHCWVCESA-N
MW447.45 g/mol
LogP3.27
Rot. Bonds7

About (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide

(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide (PubChem CID 134130358) has the molecular formula C24H21N3O6 and a molecular weight of 447.45 g/mol. Its IUPAC name is (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide.

Molecular Properties

Compound Name(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide
PubChem CID134130358
Molecular FormulaC24H21N3O6
Molecular Weight447.45 g/mol
Exact Mass447.14
IUPAC Name(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide
SMILESCOc1ccc(/C=C(\C#N)C(=O)N/N=C(\C)c2cc3cccc(OC)c3oc2=O)cc1OC
InChIInChI=1S/C24H21N3O6/c1-14(18-12-16-6-5-7-20(31-3)22(16)33-24(18)29)26-27-23(28)17(13-25)10-15-8-9-19(30-2)21(11-15)32-4/h5-12H,1-4H3,(H,27,28)/b17-10+,26-14+
InChIKeyFNKCHKAVXUPVSB-IWHCWVCESA-N
XLogP3.27
TPSA123.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.45
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide?
The IUPAC name of (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide (CID 134130358) is (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide.
What is the SMILES notation for (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide?
The canonical SMILES for (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide is COc1ccc(/C=C(\C#N)C(=O)N/N=C(\C)c2cc3cccc(OC)c3oc2=O)cc1OC.
What is the InChIKey of (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide?
The InChIKey is FNKCHKAVXUPVSB-IWHCWVCESA-N. The full InChI is InChI=1S/C24H21N3O6/c1-14(18-12-16-6-5-7-20(31-3)22(16)33-24(18)29)26-27-23(28)17(13-25)10-15-8-9-19(30-2)21(11-15)32-4/h5-12H,1-4H3,(H,27,28)/b17-10+,26-14+.
What are the key properties of (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide?
(E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide has a molecular weight of 447.45 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-cyano-3-(3,4-dimethoxyphenyl)-N-[(E)-1-(8-methoxy-2-oxochromen-3-yl)ethylideneamino]prop-2-enamide is sourced from PubChem (CID 134130358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).